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searching for Journal of Computational Chemistry 176 found (196 total)

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GROMOS (937 words) [view diff] exact match in snippet view article find links to article

field for aliphatic hydrocarbons in the condensed phase". Journal of Computational Chemistry 22 (11), August 2001, 1205–1218 by Lukas D. Schuler, Xavier

TURBOMOLE (801 words) [view diff] exact match in snippet view article find links to article

parallel Turbomole for density functional calculations". Journal of Computational Chemistry. 19 (15): 1746–1757. doi:10.1002/(SICI)1096-987X(19981130

Spartan (chemistry software) (4,802 words) [view diff] exact match in snippet view article

form, scope, parameterization, and performance of MMFF94". Journal of Computational Chemistry. 17 (5–6): 490–519. doi:10.1002/(SICI)1096-987X(199604)17

Norman Allinger (989 words) [view diff] exact match in snippet view article find links to article

Research Professor. Allinger became the founding editor of the Journal of Computational Chemistry, the first issue of which appeared in 1980. “Professor Allinger

Gaussian (software) (811 words) [view diff] exact match in snippet view article

software "Publisher's note: Sir John A. Pople, 1925-2004". Journal of Computational Chemistry. 25 (9): fmv–vii. 2004. doi:10.1002/jcc.20049. PMID 15116364

Docking (molecular) (3,935 words) [view diff] exact match in snippet view article

(1992). "Automated docking with grid-based energy evaluation". Journal of Computational Chemistry. 13 (4): 505–524. doi:10.1002/jcc.540130412. S2CID 97778840

Tinker (software) (953 words) [view diff] exact match in snippet view article

Relative Alchemical Free Energies using AMOEBA on GPUs". Journal of Computational Chemistry. 38 (23): 2047–2055. doi:10.1002/jcc.24853. PMC 5539969. PMID 28600826

Constraint (computational chemistry) (4,518 words) [view diff] exact match in snippet view article

for Internal Coordinate Molecular Dynamics of Polymers". Journal of Computational Chemistry. 18 (11): 1354–1364. arXiv:physics/9703019. doi:10

NUPACK (975 words) [view diff] exact match in snippet view article find links to article

Pierce, NUPACK: analysis and design of nucleic acid systems. Journal of Computational Chemistry downloads Dirks, R.M., J.S. Bois, J.M. Schaeffer, E. Winfree

Molecular modeling on GPUs (1,014 words) [view diff] exact match in snippet view article find links to article

molecular modeling applications with graphics processors". Journal of Computational Chemistry. 28 (16): 2618–2640. CiteSeerX 10.1.1.466.3823. doi:10.1002/jcc

CHELPG (478 words) [view diff] exact match in snippet view article find links to article

high sampling density in formamide conformational analysis". Journal of Computational Chemistry. 11 (3): 361. doi:10.1002/jcc.540110311. S2CID 96760978. Jensen

Protein structure reconstruction (350 words) [view diff] exact match in snippet view article find links to article

of full-atom protein models from reduced representations". Journal of Computational Chemistry. 29 (9): 1460–1465. doi:10.1002/jcc.20906. ISSN 1096-987X

MOPAC (1,442 words) [view diff] exact match in snippet view article find links to article

incorporating the INDO/S semiempirical model with CI excited states". Journal of Computational Chemistry. 42 (5): 365–378. doi:10.1002/jcc.26455. PMID 33227163. Stewart

Visual Molecular Dynamics (1,234 words) [view diff] exact match in snippet view article find links to article

evaluation of molecular dynamics simulations using VMD". Journal of Computational Chemistry. 31 (16): 2868–2873. doi:10.1002/jcc.21581. ISSN 1096-987X

Wiener index (1,867 words) [view diff] exact match in snippet view article find links to article

algorithm for calculation of the distance matrix of a molecule", Journal of Computational Chemistry, 4 (1): 110–113, doi:10.1002/jcc.540040115, S2CID 122640545

Bernhard Schlegel (504 words) [view diff] exact match in snippet view article find links to article

"Optimization of equilibrium geometries and transition structures" Journal of Computational Chemistry 3 (2), 214-218 1.Alfred P. Sloan Fellowship (1981–83) 2.Camille

Ghemical (190 words) [view diff] exact match in snippet view article find links to article

protein models implemented in an off-lattice force field". Journal of Computational Chemistry. 22 (12): 1229–1242. doi:10.1002/jcc.1080. S2CID 5073249.

Z-matrix (chemistry) (824 words) [view diff] exact match in snippet view article

space to Cartesian space for in silico protein synthesis". Journal of Computational Chemistry. 26 (10): 1063–1068. CiteSeerX 10.1.1.83.8235. doi:10.1002/jcc

AMBER (1,627 words) [view diff] exact match in snippet view article find links to article

general program for modeling molecules and their interactions". Journal of Computational Chemistry. 2 (3): 287–303. doi:10.1002/jcc.540020311. ISSN 0192-8651

DelPhi (720 words) [view diff] exact match in snippet view article find links to article

applications to the molecular systems and geometric objects". Journal of Computational Chemistry. 23 (1): 128–37. doi:10.1002/jcc.1161. PMID 11913378. S2CID 12076714

Cell lists (1,200 words) [view diff] exact match in snippet view article find links to article

molecular simulations under periodic boundary conditions". Journal of Computational Chemistry. 25 (12): 1474–86. doi:10.1002/jcc.20071. PMID 15224391. S2CID 10464744

Ascalaph Designer (607 words) [view diff] exact match in snippet view article find links to article

"Modification of the CHARMM force field for DMPC lipid bilayer". Journal of Computational Chemistry. 29 (14): 2359–2369. doi:10.1002/jcc.20974. PMID 18512235

Benoît Roux (722 words) [view diff] exact match in snippet view article find links to article

Computational Modeling and Simulations of Biomolecular Systems. Journal of Computational Chemistry: Special Issue on Membrane Protein Simulations and Free Energy

Proteins@home (348 words) [view diff] exact match in snippet view article find links to article

parameter optimization, and performance of a simple model". Journal of Computational Chemistry. 29 (7): 1092–1102. doi:10.1002/jcc.20870. ISSN 1096-987X

Natural resonance theory (3,001 words) [view diff] exact match in snippet view article find links to article

co;2-m "Natural resonance theory: I. General formalism". Journal of Computational Chemistry. 19 (6): 593–609. doi:10.1002/(sici)1096-987x(19980430)19:6<593::aid-jcc3>3

Niles Pierce (628 words) [view diff] exact match in snippet view article find links to article

sequence design via efficient ensemble defect optimization". Journal of Computational Chemistry. 32 (3). Wiley: 439–452. doi:10.1002/jcc.21633. ISSN 0192-8651

Accessible surface area (1,420 words) [view diff] exact match in snippet view article find links to article

surfaces from linear combinations of pairwise overlaps (LCPO)". Journal of Computational Chemistry. 20 (2): 217–230. doi:10.1002/(SICI)1096-987X(19990130)20:2<217::AID-JCC4>3

Valence bond programs (395 words) [view diff] exact match in snippet view article find links to article

program for ab initio nonorthogonal valence bond computations". Journal of Computational Chemistry. 17 (2): 197–204. doi:10.1080/00268976900100941. Zhenhua,

Molecular design software (243 words) [view diff] exact match in snippet view article find links to article

Click2Drug.org Directory of in silico (computer-aided) drug design tools. Journal of Chemical Information and Modeling Journal of Computational Chemistry

MOLCAS (785 words) [view diff] exact match in snippet view article find links to article

quantum chemical calculations across the periodic table" (PDF), Journal of Computational Chemistry, 37 (5): 506–541, doi:10.1002/jcc.24221, PMID 26561362 Duncan

Implicit solvation (4,489 words) [view diff] exact match in snippet view article find links to article

equation with the specialized computer chip MD-GRAPE-2". Journal of Computational Chemistry. 26 (11): 1148–54. doi:10.1002/jcc.20250. PMID 15942918. S2CID 19378083

Transition state (992 words) [view diff] exact match in snippet view article find links to article

coordinate for quantifying the lateness of transition states". Journal of Computational Chemistry. 31 (7): 1528–1541. doi:10.1002/jcc.21440. PMID 19908292.

Q-Chem (2,643 words) [view diff] exact match in snippet view article find links to article

high-performance ab initio electronic structure program package". Journal of Computational Chemistry. 21 (16): 1532. CiteSeerX 10.1.1.318.9340. doi:10

Carbon trioxide (609 words) [view diff] exact match in snippet view article find links to article

; Schleyer P. v. R. (2004). "The structure of carbonate". Journal of Computational Chemistry. 1 (2): 199–203. doi:10.1002/jcc.540010215. S2CID 98748631

Molecular modelling (1,377 words) [view diff] exact match in snippet view article find links to article

space to Cartesian space for in silico protein synthesis". Journal of Computational Chemistry. 26 (10): 1063–8. doi:10.1002/jcc.20237. PMID 15898109. S2CID 2279574

Force field (chemistry) (9,925 words) [view diff] exact match in snippet view article

force field: validation based on comparison to NMR data". Journal of Computational Chemistry. 34 (25): 2135–45. doi:10.1002/jcc.23354. PMC 3800559. PMID 23832629

SAMSON (1,055 words) [view diff] exact match in snippet view article find links to article

Divide-and-Conquer Approach to Interactive Quantum Chemistry". Journal of Computational Chemistry. 34 (6): 492–504. doi:10.1002/jcc.23157. PMID 23108532. S2CID 2298570

GAMESS (US) (1,057 words) [view diff] exact match in snippet view article

"General atomic and molecular electronic structure system". Journal of Computational Chemistry. 14 (11): 1347–1363. doi:10.1002/jcc.540141112. S2CID 3358041

Rare event sampling (1,206 words) [view diff] exact match in snippet view article find links to article

(2020). "PyRETIS 2: An improbability drive for rare events". Journal of Computational Chemistry. 41 (4): 379–377. doi:10.1002/jcc.26112. PMID 31742744. Aarøen

Potential of mean force (679 words) [view diff] exact match in snippet view article find links to article

effective mesoscale potentials from atomistic simulations". Journal of Computational Chemistry. 24 (13): 1624–1636. arXiv:cond-mat/0211454. doi:10.1002/jcc

Molecular dynamics (10,208 words) [view diff] exact match in snippet view article find links to article

dynamics simulations using a nonadditive electrostatic model". Journal of Computational Chemistry. 25 (12): 1504–1514. doi:10.1002/jcc.20077. PMID 15224394

GROMACS (1,119 words) [view diff] exact match in snippet view article find links to article

"Speeding up parallel GROMACS on high-latency networks". Journal of Computational Chemistry. 28 (12): 2075–2084. doi:10.1002/jcc.20703.

Tyrosine aminotransferase (965 words) [view diff] exact match in snippet view article find links to article

Visualization System for Exploratory Research and Analysis". Journal of Computational Chemistry. 25 (13): 1605–1612. CiteSeerX 10.1.1.456.9442. doi:10.1002/jcc

List of molecular graphics systems (632 words) [view diff] exact match in snippet view article find links to article

visualization system for exploratory research and analysis". Journal of Computational Chemistry. 25 (13): 1605–12. CiteSeerX 10.1.1.456.9442. doi:10.1002/jcc

Piperidine (1,471 words) [view diff] exact match in snippet view article find links to article

methylation on axial/equatorial equilibria in piperidines". Journal of Computational Chemistry. 19 (8): 961–976. doi:10.1002/(SICI)1096-987X(199806)19:8<961::AID-JCC14>3

Russell A. Brown (384 words) [view diff] exact match in snippet view article find links to article

(2006). "Second derivatives in generalized Born theory". Journal of Computational Chemistry. 27 (14): 1662–1675. doi:10.1002/jcc.20479. PMID 16900491

Comparison of software for molecular mechanics modeling (379 words) [view diff] exact match in snippet view article find links to article

relative alchemical free energies using AMOEBA on GPUs". Journal of Computational Chemistry. 38 (23): 2047–2055. doi:10.1002/jcc.24853. PMC 5539969. PMID 28600826

Reactivity (chemistry) (1,204 words) [view diff] exact match in snippet view article

theory: E2–SN2 mechanistic spectrum and other concepts". Journal of Computational Chemistry. 20 (1): 114–128. doi:10.1002/(sici)1096-987x(19990115)20:1<114::aid-jcc12>3

Oxalate (1,567 words) [view diff] exact match in snippet view article find links to article

molecules: An ab initio Study of B2F4, B2Cl4, N2O4, and C 2O2− 4". Journal of Computational Chemistry. 2: 20–29. doi:10.1002/jcc.540020106. S2CID 98744097. Dewar

List of software for Monte Carlo molecular modeling (731 words) [view diff] exact match in snippet view article find links to article

open source Monte Carlo package for molecular simulation". Journal of Computational Chemistry. 38 (19): 1727–1739. doi:10.1002/jcc.24807. PMID 28436594

Localized molecular orbitals (2,095 words) [view diff] exact match in snippet view article find links to article

localization criterion based on the theory of "fuzzy" atoms". Journal of Computational Chemistry. 27 (5): 596–608. doi:10.1002/jcc.20373. hdl:11336/74084.

Chemistry Development Kit (1,310 words) [view diff] exact match in snippet view article find links to article

software to calculate molecular descriptors and fingerprints". Journal of Computational Chemistry. 32 (7): 1466–74. doi:10.1002/jcc.21707. PMID 21425294. S2CID 206032727

Flying ice cube (543 words) [view diff] exact match in snippet view article find links to article

molecular dynamics leads to violation of energy equipartition". Journal of Computational Chemistry. 19 (7): 726–740. doi:10.1002/(SICI)1096-987X(199805)19:7<726::AID-JCC4>3

Electronic correlation (1,541 words) [view diff] exact match in snippet view article find links to article

atoms partition via coupled-cluster lagrangian densities". Journal of Computational Chemistry. 37 (19): 1753–1765. doi:10.1002/jcc.24372. ISSN 1096-987X

Intruder state (390 words) [view diff] exact match in snippet view article find links to article

perturbation theory: The ground state of manganese dimer". Journal of Computational Chemistry. 30 (3): 468–478. CiteSeerX 10.1.1.1010.7287. doi:10.1002/jcc

MacroModel (412 words) [view diff] exact match in snippet view article find links to article

organic and bioorganic molecules using molecular mechanics". Journal of Computational Chemistry. 11 (4): 440–467. doi:10.1002/jcc.540110405. ISSN 1096-987X

Austin Model 1 (413 words) [view diff] exact match in snippet view article find links to article

reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I". Journal of Computational Chemistry. 27 (10): 1101–11. doi:10.1002/jcc.20425. PMID 16691568. S2CID 9017673

Orthoacetic acid (181 words) [view diff] exact match in snippet view article find links to article

of interactions between acetic acid and water molecules". Journal of Computational Chemistry. 24 (8): 939–947. doi:10.1002/jcc.10178. PMID 12720314. S2CID 6096517

AutoDock (1,232 words) [view diff] exact match in snippet view article find links to article

scoring function, efficient optimization, and multithreading". Journal of Computational Chemistry. 31 (2): 455–61. doi:10.1002/jcc.21334. PMC 3041641. PMID 19499576

Kenneth M. Merz Jr. (1,427 words) [view diff] exact match in snippet view article find links to article

(1990). "Atomic charges derived from semiempirical methods". Journal of Computational Chemistry. 11 (4): 431–439. doi:10.1002/jcc.540110404. ISSN 1096-987X

3-Chloropropanoic acid (319 words) [view diff] exact match in snippet view article find links to article

a for organic oxyacids using calculated atomic charges". Journal of Computational Chemistry. 14 (12): 1460–1467. doi:10.1002/jcc.540141208. ISSN 0192-8651

MDynaMix (703 words) [view diff] exact match in snippet view article find links to article

"Modification of the CHARMM force field for DMPC lipid bilayer". Journal of Computational Chemistry. 29 (14): 2359–2369. doi:10.1002/jcc.20974. PMID 18512235

Topological index (1,228 words) [view diff] exact match in snippet view article find links to article

"Isomer discrimination by topological information approach". Journal of Computational Chemistry. 2 (2): 127–148. doi:10.1002/jcc.540020202. S2CID 120705298

PM3 (chemistry) (468 words) [view diff] exact match in snippet view article

Ga, Ge, As, Se, Cd, In, Sn, Sb, Te, Hg, Tl, Pb, and Bi". Journal of Computational Chemistry. 12 (3): 320–341. doi:10.1002/jcc.540120306. S2CID 94913344

Phosphorus mononitride (4,702 words) [view diff] exact match in snippet view article find links to article

(2011-12-08). "Multiwfn: A multifunctional wavefunction analyzer". Journal of Computational Chemistry. 33 (5): 580–592. doi:10.1002/jcc.22885. ISSN 0192-8651. PMID 22162017

Folding@home (14,634 words) [view diff] exact match in snippet view article find links to article

Molecular Dynamics Simulations of Collagen-Like Peptides". Journal of Computational Chemistry. 26 (15): 1612–1616. CiteSeerX 10.1.1.142.6781. doi:10.1002/jcc

Interface force field (2,760 words) [view diff] exact match in snippet view article find links to article

(December 2005). "Scalable molecular dynamics with NAMD". Journal of Computational Chemistry. 26 (16): 1781–1802. doi:10.1002/jcc.20289. ISSN 0192-8651

Semi-empirical quantum chemistry method (1,419 words) [view diff] exact match in snippet view article find links to article

"Optimization of parameters for semiempirical methods I. Method". The Journal of Computational Chemistry. 10 (2): 209–220. doi:10.1002/jcc.540100208. S2CID 36907984

Clique (graph theory) (2,492 words) [view diff] exact match in snippet view article

combinatorial algorithm for calculating ligand binding", Journal of Computational Chemistry, 5 (1): 24–34, doi:10.1002/jcc.540050105, S2CID 122923018

CHARMM (2,111 words) [view diff] exact match in snippet view article find links to article

July 2009). "CHARMM: The biomolecular simulation program". Journal of Computational Chemistry. 30 (10): 1545–1614. doi:10.1002/jcc.21287. PMC 2810661. PMID 19444816

Dihedral angle (2,498 words) [view diff] exact match in snippet view article find links to article

angles in molecular mechanics: Elimination of singularities". Journal of Computational Chemistry. 17 (9): 1132–1141. doi:10.1002/(SICI)1096-987X(19960715)

Quantum crystallography (1,317 words) [view diff] exact match in snippet view article find links to article

November 2017). "Quantum crystallography: A perspective". Journal of Computational Chemistry. 39 (17): 1021–1028. doi:10.1002/jcc.25102. PMID 29135029

Florian Müller-Plathe (662 words) [view diff] exact match in snippet view article find links to article

effective mesoscale potentials from atomistic simulations". Journal of Computational Chemistry. 24 (13). Wiley: 1624–1636. arXiv:cond-mat/0211454. doi:10

DIIS (949 words) [view diff] exact match in snippet view article find links to article

Pulay, Péter (1982). "Improved SCF Convergence Acceleration". Journal of Computational Chemistry. 3 (4): 556–560. doi:10.1002/jcc.540030413. S2CID 120876883

Peter Schreiner (chemist) (683 words) [view diff] exact match in snippet view article

of Organic Chemistry, from 2000 he has been Editor of the Journal of Computational Chemistry and since 2008 he has been Principal Editor of review journal

Plastocyanin (1,689 words) [view diff] exact match in snippet view article find links to article

study of the nature of the entatic state in plastocyanin". Journal of Computational Chemistry. 38 (16): 1431–1437. doi:10.1002/jcc.24666. PMC 5434870. PMID 27859435

PQS (software) (1,465 words) [view diff] exact match in snippet view article

Peter (2008). "Quantum chemistry in parallel with PQS". Journal of Computational Chemistry. 30 (2): 317–335. doi:10.1002/jcc.21052. PMID 18615419. S2CID 10795179

I-TASSER (1,178 words) [view diff] exact match in snippet view article find links to article

Clustering Approach to Identify Near-Native Protein Folds". Journal of Computational Chemistry. 25 (6): 865–871. doi:10.1002/jcc.20011. PMID 15011258. Zhang

Sequential structure alignment program (474 words) [view diff] exact match in snippet view article find links to article

prediction aided by geometrical and probabilistic constraints". Journal of Computational Chemistry. 28 (12): 1943–1952. doi:10.1002/jcc.20736. PMID 17450548

Isoalloxazine (247 words) [view diff] exact match in snippet view article find links to article

Alexey (2019). "A Molecular Mechanics Model for Flavins". Journal of Computational Chemistry. 40 (32): 2834–2842. doi:10.1002/jcc.26061. PMID 31471978

Kendall Houk (870 words) [view diff] exact match in snippet view article find links to article

of Organic Chemistry, Chemical and Engineering News, the Journal of Computational Chemistry, the Journal of Chemical Theory and Computation, Chemistry

Β-Glucuronidase (2,644 words) [view diff] exact match in snippet view article find links to article

visualization system for exploratory research and analysis" (PDF). Journal of Computational Chemistry. 25 (13): 1605–12. doi:10.1002/jcc.20084. PMID 15264254. S2CID 8747218

Glucose 6-phosphatase (2,486 words) [view diff] exact match in snippet view article find links to article

visualization system for exploratory research and analysis" (PDF). Journal of Computational Chemistry. 25 (13): 1605–12. doi:10.1002/jcc.20084. PMID 15264254. S2CID 8747218

Orbital hybridisation (3,170 words) [view diff] exact match in snippet view article find links to article

atomic orbitals for chemical bonding and the periodic table". Journal of Computational Chemistry. 28 (1): 320–325. doi:10.1002/jcc.20522. ISSN 0192-8651. PMID 17143872

Nucleic acid design (2,110 words) [view diff] exact match in snippet view article find links to article

design via efficient ensemble defect optimization" (PDF). Journal of Computational Chemistry. 32 (3): 439–452. doi:10.1002/jcc.21633. PMID 20717905. S2CID 1803200

R. James Milgram (629 words) [view diff] exact match in snippet view article find links to article

inverse kinematics map of a fragment of protein backbone". Journal of Computational Chemistry. 29 (1): 50–68. doi:10.1002/jcc.20755. ISSN 0192-8651. PMID 17542001

Corannulene (2,320 words) [view diff] exact match in snippet view article find links to article

study on corannulene and the double concave buckycatcher". Journal of Computational Chemistry. 30 (1): 51–56. arXiv:1004.4243. doi:10.1002/jcc.21022. PMID 18504779

Deep belief network (1,280 words) [view diff] exact match in snippet view article find links to article

Biological Activity Prediction Using Deep Belief Network". Journal of Computational Chemistry. 38 (10): 1–8. doi:10.1002/jcc.24671. PMID 27862046. S2CID 12077015

Molecular descriptor (922 words) [view diff] exact match in snippet view article find links to article

software to calculate molecular descriptors and fingerprints. Journal of Computational Chemistry. https://doi.org/10.1002/jcc.21707 Roberto Todeschini and

Judd–Ofelt theory (814 words) [view diff] exact match in snippet view article find links to article

lanthanide luminescence software: Efficient and user friendly". Journal of Computational Chemistry. 35 (10): 772–775. doi:10.1002/jcc.23542. Moura Jr., Renaldo

Wonpil Im (314 words) [view diff] exact match in snippet view article find links to article

"CHARMM-GUI 10 Years for Biomolecular Modeling and Simulation". Journal of Computational Chemistry. 38 (15): 1114–1124. doi:10.1002/jcc.24660. ISSN 0192-8651

Silicon (10,733 words) [view diff] exact match in snippet view article find links to article

orbitals for chemical bonding and the periodic table" (PDF). Journal of Computational Chemistry. 28 (1): 320–325. doi:10.1002/jcc.20522. PMID 17143872. S2CID 12677737

Metal nitrosyl complex (2,019 words) [view diff] exact match in snippet view article find links to article

The case of MNX series (M=Li, Na, Be and X=O, S, Se, Te)". Journal of Computational Chemistry. 40 (19): 1740–1751. doi:10.1002/jcc.25829. PMID 30920017

Protein design (7,685 words) [view diff] exact match in snippet view article find links to article

design through MAP estimation and problem-size reduction". Journal of Computational Chemistry. 30 (12): 1923–45. doi:10.1002/jcc.21188. PMC 3495010. PMID 19123203

Lipophilic efficiency (649 words) [view diff] exact match in snippet view article find links to article

for improvement of molecular docking scoring functions". Journal of Computational Chemistry. 31 (1): 174–84. doi:10.1002/jcc.21306. PMID 19422000. S2CID 19092197

David Sherrill (763 words) [view diff] exact match in snippet view article find links to article

curves for prototypes of π-π, CH/π, and SH/π interactions". Journal of Computational Chemistry. 30 (14): 2187–2193. doi:10.1002/jcc.21226. PMID 19242959

Garikapati Narahari Sastry (1,967 words) [view diff] exact match in snippet view article find links to article

Binding and structural insights from computational study". Journal of Computational Chemistry. 37 (3): 366–377. doi:10.1002/jcc.24242. PMID 26519620. S2CID 461837

Interatomic potential (7,389 words) [view diff] exact match in snippet view article find links to article

"Development and testing of a general amber force field". Journal of Computational Chemistry. 25 (9): 1157–74. doi:10.1002/jcc.20035. PMID 15116359. S2CID 18734898

Mulliken population analysis (840 words) [view diff] exact match in snippet view article find links to article

high sampling density in formamide conformational analysis". Journal of Computational Chemistry. 11 (3): 361. doi:10.1002/jcc.540110311. A. E. Reed; R. B

Chemical database (2,767 words) [view diff] exact match in snippet view article find links to article

application of a Gaussian description of molecular shape". Journal of Computational Chemistry. 17 (14): 1653–1666. doi:10.1002/(sici)1096-987x(19961115

Van der Waals surface (1,178 words) [view diff] exact match in snippet view article find links to article

van der Waals Surfaces and Volumes: Some Numerical Aspects, Journal of Computational Chemistry, Volume 15, Number 5, 1994, pp. 507–523. VSAs for various

Chemical bond (4,872 words) [view diff] exact match in snippet view article find links to article

(2007-01-15). "Unicorns in the world of chemical bonding models". Journal of Computational Chemistry. 28 (1): 15–24. doi:10.1002/jcc.20543. PMID 17109434. S2CID 7504671

Bruce Donald (1,298 words) [view diff] exact match in snippet view article find links to article

Computing Partition Functions over Molecular Ensembles". Journal of Computational Chemistry. 29 (10): 1527–42. doi:10.1002/jcc.20909. PMC 3263346. PMID 18293294

Protein–ligand docking (1,453 words) [view diff] exact match in snippet view article find links to article

free-energy calculations on biomolecules. I. The method". Journal of Computational Chemistry. 13 (8): 1011–1021. doi:10.1002/jcc.540130812. ISSN 1096-987X

Density functional theory (10,577 words) [view diff] exact match in snippet view article find links to article

density functional theory including empirical corrections". Journal of Computational Chemistry. 25 (12): 1463–1473. doi:10.1002/jcc.20078. PMID 15224390

Ene reaction (3,345 words) [view diff] exact match in snippet view article find links to article

"Alder-ene reaction: Aromaticity and activation-strain analysis". Journal of Computational Chemistry. 33 (5): 509–516. doi:10.1002/jcc.22877. PMID 22144106. Stephenson

Conjugated system (4,303 words) [view diff] exact match in snippet view article find links to article

structures and the corresponding valence bond wave function". Journal of Computational Chemistry. 32 (4): 696–708. doi:10.1002/jcc.21655. ISSN 1096-987X. PMID 20941739

Teresa Head-Gordon (875 words) [view diff] exact match in snippet view article find links to article

open-source, fully analytical linear poisson-boltzmann solver". Journal of Computational Chemistry. 38 (15): 1275–1282. doi:10.1002/jcc.24528. PMC 5403608. PMID 27804145

Richard Dronskowski (967 words) [view diff] exact match in snippet view article find links to article

tool to extract chemical bonding from plane-wave based DFT". Journal of Computational Chemistry. 37 (11). Wiley: 1030–1035. doi:10.1002/jcc.24300. ISSN 0192-8651

Edmond Chow (793 words) [view diff] exact match in snippet view article find links to article

"Horizontal vectorization of electron repulsion integrals". Journal of Computational Chemistry. 37 (28): 2537–2546. doi:10.1002/jcc.24483. ISSN 1096-987X

Actinium (4,649 words) [view diff] exact match in snippet view article find links to article

functional theory study with monodentate and bidentate ligands". Journal of Computational Chemistry. 44 (3): 334–345. doi:10.1002/jcc.26929. PMID 35668552. S2CID 249433367

Frank A. Weinhold (1,956 words) [view diff] exact match in snippet view article find links to article

1998). "Natural resonance theory: I. General formalism". Journal of Computational Chemistry. 19 (6): 593–609. doi:10.1002/(SICI)1096-987X(19980430)19:6<593::AID-JCC3>3

Curtin–Hammett principle (3,757 words) [view diff] exact match in snippet view article find links to article

methylation on axial/equatorial equilibria in piperidines". Journal of Computational Chemistry. 19 (8): 961–976. doi:10.1002/(SICI)1096-987X(199806)19:8<961::AID-JCC14>3

Anazocine (301 words) [view diff] exact match in snippet view article find links to article

The effect of conformation on pharmacological activity". Journal of Computational Chemistry. 5 (4): 291–298. doi:10.1002/jcc.540050403. S2CID 97334125

Umbrella sampling (763 words) [view diff] exact match in snippet view article find links to article

free-energy calculations on biomolecules. I. The method". Journal of Computational Chemistry. 13 (8): 1011–1021. doi:10.1002/jcc.540130812. S2CID 8571486

Circular dichroism (4,004 words) [view diff] exact match in snippet view article find links to article

structure with circular dichroism and a neural network". Journal of Computational Chemistry. 34 (32): 2774–86. doi:10.1002/jcc.23456. PMID 24122928. S2CID 19685126

T-symmetry (4,234 words) [view diff] exact match in snippet view article find links to article

in terms of a modern formulation of classical mechanics". Journal of Computational Chemistry. 17 (13): 1564–1570. doi:10.1002/(SICI)1096-987X(199610)1

Crabbé reaction (1,298 words) [view diff] exact match in snippet view article find links to article

allene formation via the Crabbé acetylene homologation". Journal of Computational Chemistry. 33 (13): 1236–1239. doi:10.1002/jcc.22954. PMID 22389177

Spherical cap (3,011 words) [view diff] exact match in snippet view article find links to article

der Waals surfaces and volumes: some numerical aspects". Journal of Computational Chemistry. 15 (5): 507–523. doi:10.1002/jcc.540150504. Grant, J. A.;

Aquilanti–Mundim deformed Arrhenius model (4,903 words) [view diff] exact match in snippet view article find links to article

hydrogen transfer reaction rates in the tunneling regime". Journal of Computational Chemistry. 38 (3). Wiley: 178–188. doi:10.1002/jcc.24529. ISSN 0192-8651

Harold Basch (1,015 words) [view diff] exact match in snippet view article find links to article

mechanisms of methane monooxygenase and ribonucleotide reductase". Journal of Computational Chemistry. 23 (1): 59–76. doi:10.1002/jcc.1157. ISSN 0192-8651. PMID 11913390

Robert Dirks (1,886 words) [view diff] exact match in snippet view article find links to article

nucleic acid secondary structure including pseudoknots" (PDF). Journal of Computational Chemistry. 24 (13): 1664–1677. doi:10.1002/jcc.10296. PMID 12926009

Drude particle (1,322 words) [view diff] exact match in snippet view article find links to article

fields for biological macromolecules: Overview and issues". Journal of Computational Chemistry. 25 (13). Wiley: 1584–1604. doi:10.1002/jcc.20082. ISSN 0192-8651

MMP3 (3,031 words) [view diff] exact match in snippet view article find links to article

in matrix metalloproteinase-2 revealed by QM/MM modeling". Journal of Computational Chemistry. 36 (21): 1621–30. doi:10.1002/jcc.23977. PMID 26132652. S2CID 25062943

Nicholas F. Chilton (1,233 words) [view diff] exact match in snippet view article find links to article

and exchange-coupled polynuclear d- and f-block complexes". Journal of Computational Chemistry. 34 (13): 1164–1175. doi:10.1002/jcc.23234. ISSN 1096-987X

Gallium monoiodide (3,439 words) [view diff] exact match in snippet view article find links to article

(2012). "Multiwfn: A multifunctional wavefunction analyzer". Journal of Computational Chemistry. 33 (5): 580–592. doi:10.1002/jcc.22885. ISSN 1096-987X. PMID 22162017

Ribonucleotide reductase (3,628 words) [view diff] exact match in snippet view article find links to article

ribonucleotide reductase: understanding the role of the enzyme". Journal of Computational Chemistry. 25 (16): 2031–7. doi:10.1002/jcc.20127. PMID 15481089. S2CID 19665974

Combining rules (1,894 words) [view diff] exact match in snippet view article find links to article

"New combining rules for rare gas van der waals parameters". Journal of Computational Chemistry. 14 (9): 1077–1084. doi:10.1002/jcc.540140909. S2CID 16732612

Myosin (4,981 words) [view diff] exact match in snippet view article find links to article

visualization system for exploratory research and analysis". Journal of Computational Chemistry. 25 (13): 1605–1612. doi:10.1002/jcc.20084. PMID 15264254

Modern valence bond theory (2,703 words) [view diff] exact match in snippet view article find links to article

program for ab initio nonorthogonal valence bond computations", Journal of Computational Chemistry, 26, 514, 2005. S. Shaik and P. C. Hiberty, "Valence Bond

Stephan Irle (761 words) [view diff] exact match in snippet view article find links to article

density-functional tight-binding, and massively parallel computation". Journal of Computational Chemistry. 37 (21): 1983–1992. doi:10.1002/jcc.24419. ISSN 0192-8651

Moscovium (8,639 words) [view diff] exact match in snippet view article find links to article

Densities in the M− 5 (M = N, P, As, Sb, Bi, Mc) Clusters". Journal of Computational Chemistry. 2018 (14): 862–868. doi:10.1002/jcc.25170. PMID 29396895

Partition coefficient (6,373 words) [view diff] exact match in snippet view article find links to article

Partition Coefficients as a Measure of Hydrophobicity" (PDF). Journal of Computational Chemistry. 7 (4): 565–577. doi:10.1002/jcc.540070419. hdl:2027.42/38274

Water model (3,376 words) [view diff] exact match in snippet view article find links to article

"Parameterization and evaluation of a flexible water model". Journal of Computational Chemistry. 16 (4): 501–511. doi:10.1002/jcc.540160413. S2CID 206038409

Triatomic hydrogen (2,091 words) [view diff] exact match in snippet view article find links to article

"Transferable pseudoclassical electrons for aufbau of atomic ions". Journal of Computational Chemistry. 35 (15): 1159–1164. doi:10.1002/jcc.23612. PMC 4119322. PMID 24752384

Virtual screening (4,029 words) [view diff] exact match in snippet view article find links to article

application of a Gaussian description of molecular shape". Journal of Computational Chemistry. 17 (14): 1653–1666. doi:10.1002/(SICI)1096-987X(19961115

Hanoch Senderowitz (1,507 words) [view diff] exact match in snippet view article find links to article

"k-Nearest neighbors optimization-based outlier removal". Journal of Computational Chemistry. 36 (8): 493–506. doi:10.1002/jcc.23803. ISSN 0192-8651. PMID 25503870

Energy minimization (3,076 words) [view diff] exact match in snippet view article find links to article

to Optimize Equilibrium Geometries and Transition States". Journal of Computational Chemistry. 17 (1): 49–56. doi:10.1002/(sici)1096-987x(19960115)17:1<49::aid-jcc5>3

Quantum chemistry composite methods (3,473 words) [view diff] exact match in snippet view article find links to article

by means of high-level thermochemical procedures" (PDF). Journal of Computational Chemistry. 37 (1): 49–58. doi:10.1002/jcc.23963. PMID 26096132. S2CID 10434119

Reverse Monte Carlo (2,514 words) [view diff] exact match in snippet view article find links to article

enabled with machine learning and artificial intelligence". Journal of Computational Chemistry. 37 (12). Wiley: 1102–1111. doi:10.1002/jcc.24304. ISSN 0192-8651

Physical organic chemistry (5,561 words) [view diff] exact match in snippet view article find links to article

in solution. I. The right answer for the wrong reason?". Journal of Computational Chemistry. 31 (4): 665–70. doi:10.1002/jcc.21354. PMID 19557765. S2CID 6003410

Nitrogen (12,228 words) [view diff] exact match in snippet view article find links to article

atomic orbitals for chemical bonding and the periodic table". Journal of Computational Chemistry. 28 (1): 320–25. doi:10.1002/jcc.20522. PMID 17143872. S2CID 12677737

Hedgehog signaling pathway (6,895 words) [view diff] exact match in snippet view article find links to article

Mechanism of Cholesterol Modification of Hedgehog Ligand". Journal of Computational Chemistry. 41 (6): 520–527. doi:10.1002/jcc.26097. PMID 31823413. Taipale

Marta Bunster (1,874 words) [view diff] exact match in snippet view article find links to article

fluorescence resonance energy-transfer pathways in phycobilisomes". Journal of Computational Chemistry. 28 (7): 1200–1207. doi:10.1002/jcc.20628. hdl:2268/111238

Diels–Alder reaction (7,088 words) [view diff] exact match in snippet view article find links to article

(2007). "The existence of secondary orbital interactions". Journal of Computational Chemistry. 28 (1): 344–361. doi:10.1002/jcc.20532. ISSN 1096-987X. PMID 17109435

Karissa Sanbonmatsu (1,486 words) [view diff] exact match in snippet view article find links to article

processor cores for large-scale biophysical simulations". Journal of Computational Chemistry. 40 (21): 1919–1930. doi:10.1002/jcc.25840. PMC 7153361. PMID 30994934

Unbiunium (7,381 words) [view diff] exact match in snippet view article find links to article

orbitals for chemical bonding and the periodic table" (PDF). Journal of Computational Chemistry. 28 (1): 320–5. doi:10.1002/jcc.20522. PMID 17143872. S2CID 12677737

Tetrahalodiboranes (1,807 words) [view diff] exact match in snippet view article find links to article

molecules: Anab initio Study of B2F4, B2Cl4, N2O4, and C2O42−". Journal of Computational Chemistry. 2: 20–29. doi:10.1002/jcc.540020106. S2CID 98744097. Pubill-Ulldemolins

Biological data visualization (6,687 words) [view diff] case mismatch in snippet view article find links to article

visualization system for exploratory research and analysis. Journal of computational chemistry, 25(13), 1605-1612. Rambaut, A. (2012). FigTree: Tree figure

Christopher J. Schofield (4,203 words) [view diff] exact match in snippet view article find links to article

desaturation by carbapenem synthase (CarC). A hybrid DFT study". Journal of Computational Chemistry. 27 (6): 740–748. doi:10.1002/jcc.20384. ISSN 1096-987X. PMID 16521121

G protein-coupled receptor (9,384 words) [view diff] exact match in snippet view article find links to article

predicting G-protein-coupled receptor functional classes". Journal of Computational Chemistry. 30 (9): 1414–23. doi:10.1002/jcc.21163. PMID 19037861. S2CID 813484

Vanishing gradient problem (3,723 words) [view diff] exact match in snippet view article find links to article

June 2017). "Deep learning for computational chemistry". Journal of Computational Chemistry. 38 (16): 1291–1307. arXiv:1701.04503. Bibcode:2017arXiv170104503G

Periodic table (27,097 words) [view diff] exact match in snippet view article find links to article

atomic orbitals for chemical bonding and the periodic table". Journal of Computational Chemistry. 28 (1): 320–25. doi:10.1002/jcc.20522. PMID 17143872. S2CID 12677737

Klaus Schulten (2,688 words) [view diff] exact match in snippet view article find links to article

molecular modeling applications with graphics processors". Journal of Computational Chemistry. 28 (16): 2618–40. CiteSeerX 10.1.1.466.3823. doi:10.1002/jcc

Per-Olov Löwdin (3,676 words) [view diff] exact match in snippet view article find links to article

(2012). "Multiwfn: A multifunctional wavefunction analyzer". Journal of Computational Chemistry. 33 (5): 580–592. doi:10.1002/jcc.22885. PMID 22162017. S2CID 13508697

Metadynamics (3,860 words) [view diff] exact match in snippet view article find links to article

for improving the convergence of free energy estimates". Journal of Computational Chemistry. 36 (19): 1446–1455. doi:10.1002/jcc.23945. ISSN 1096-987X

Actinide (11,580 words) [view diff] exact match in snippet view article find links to article

functional theory study with monodentate and bidentate ligands". Journal of Computational Chemistry. 44 (3): 334–345. doi:10.1002/jcc.26929. PMID 35668552. S2CID 249433367

Carbohydrate Structure Database (2,316 words) [view diff] exact match in snippet view article find links to article

a generalizable biomolecular force field. Carbohydrates". Journal of Computational Chemistry. 29 (4): 622–655. doi:10.1002/jcc.20820. PMC 4423547. PMID 17849372

Boranylium ions (2,860 words) [view diff] exact match in snippet view article find links to article

N-Heterocyclic carbenes: The role of polarization" (PDF). Journal of Computational Chemistry. 36 (8): 564–572. doi:10.1002/jcc.23852. ISSN 1096-987X. PMID 25708019

C13orf42 (1,651 words) [view diff] exact match in snippet view article find links to article

visualization system for exploratory research and analysis". Journal of Computational Chemistry. 25 (13): 1605–1612. doi:10.1002/jcc.20084. PMID 15264254

Clique problem (9,905 words) [view diff] exact match in snippet view article find links to article

combinatorial algorithm for calculating ligand binding", Journal of Computational Chemistry, 5 (1): 24–34, doi:10.1002/jcc.540050105, S2CID 122923018

Anderson acceleration (3,113 words) [view diff] exact match in snippet view article find links to article

Pulay, P. (1982). "ImprovedSCF convergence acceleration". Journal of Computational Chemistry. 3 (4): 556–560. doi:10.1002/jcc.540030413. Carlson, Neil

Synthetic biology (18,524 words) [view diff] exact match in snippet view article find links to article

2011). "NUPACK: Analysis and design of nucleic acid systems". Journal of Computational Chemistry. 32 (1): 170–173. doi:10.1002/jcc.21596. PMID 20645303. S2CID 33709556

Principal interacting orbital (1,195 words) [view diff] exact match in snippet view article find links to article

(2013-03-09). "NBO 6.0: Natural bond orbital analysis program". Journal of Computational Chemistry. 34 (16): 1429–1437. doi:10.1002/jcc.23266. ISSN 0192-8651

Hexaphosphabenzene (3,519 words) [view diff] exact match in snippet view article find links to article

triple-decker sandwich complexes with a P6 middle ring". Journal of Computational Chemistry. 28 (1): 310–319. doi:10.1002/jcc.20521. ISSN 1096-987X. PMID 17103397

Topological data analysis (11,314 words) [view diff] exact match in snippet view article find links to article

for the quantitative prediction of fullerene stability". Journal of Computational Chemistry. 36 (6): 408–422. doi:10.1002/jcc.23816. ISSN 1096-987X. PMC 4324100

Marcin Hoffmann (2,981 words) [view diff] exact match in snippet view article find links to article

molecular dynamics, molecular mechanics, and quantum mechanics". Journal of Computational Chemistry. 34 (9): 750–6. doi:10.1002/jcc.23192. PMID 23233437. S2CID 659117

Tellurophenes (5,041 words) [view diff] exact match in snippet view article find links to article

"General atomic and molecular electronic structure system". Journal of Computational Chemistry. 14 (11): 1347–1363. doi:10.1002/jcc.540141112. ISSN 0192-8651

Metal ions in aqueous solution (7,653 words) [view diff] exact match in snippet view article find links to article

Quantum Mechanical Charge Field Molecular Dynamics Study". Journal of Computational Chemistry. 31 (2): 278–285. doi:10.1002/jcc.21315. PMID 19479764. S2CID 22766649

Dispersion stabilized molecules (2,637 words) [view diff] exact match in snippet view article find links to article

dispersion interactions through the use of local orbital spaces". Journal of Computational Chemistry. 38 (1): 15–23. doi:10.1002/jcc.24508. PMID 27761924. S2CID 38778353

Kainosymmetry (1,068 words) [view diff] exact match in snippet view article find links to article

orbitals for chemical bonding and the periodic table" (PDF). Journal of Computational Chemistry. 28 (1): 320–25. doi:10.1002/jcc.20522. PMID 17143872. S2CID 12677737

Triboracyclopropenyl (3,022 words) [view diff] exact match in snippet view article find links to article

(2012). "Multiwfn: A multifunctional wavefunction analyzer". Journal of Computational Chemistry. 33 (5): 580–592. doi:10.1002/jcc.22885. ISSN 1096-987X. PMID 22162017

Linnett double-quartet theory (7,777 words) [view diff] exact match in snippet view article find links to article

electron pair and the octet rule from 1916 to the present day". Journal of Computational Chemistry. 28 (1): 87–97. doi:10.1002/jcc.20545. PMID 17109437. S2CID 186530

Protein acetylation (4,895 words) [view diff] exact match in snippet view article find links to article

induced by acetylation: Enhanced conformational sampling". Journal of Computational Chemistry. 37 (31): 2687–2700. doi:10.1002/jcc.24494. PMC 5242334. PMID 27735058

Tris(cyclooctatetraene)triiron (2,494 words) [view diff] exact match in snippet view article

functional constructed with a long-range dispersion correction". Journal of Computational Chemistry. 27 (15): 1787–1799. doi:10.1002/jcc.20495. ISSN 0192-8651

List of protein subcellular localization prediction tools (5,169 words) [view diff] exact match in snippet view article find links to article

transmembrane beta-strand segments in outer membrane proteins". Journal of Computational Chemistry. 25 (5): 762–7. doi:10.1002/jcc.10386. PMID 14978719. S2CID 3486330