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Longer titles found: Comparison of software for molecular mechanics modeling (view), Abalone (molecular mechanics) (view), BOSS (molecular mechanics) (view)

searching for Molecular mechanics 104 found (281 total)

alternate case: molecular mechanics

Joseph Bayma (577 words) [view diff] case mismatch in snippet view article find links to article

Philosophia", which never saw the light. His published works are "Molecular Mechanics" (Cambridge, 1866); "The Love of Religious Perfection", originally

Mechanotransduction (3,041 words) [view diff] exact match in snippet view article find links to article

in molecular motors have demonstrated the critical importance of molecular mechanics as a new frontier in bioengineering and life sciences. Protein domains

Julie Theriot (507 words) [view diff] exact match in snippet view article find links to article

Julie A. Theriot (born 1967) is a cell biologist, who studies the molecular mechanics and dynamics of cell movement and organization. Her work spans many

Karen Oegema (841 words) [view diff] exact match in snippet view article find links to article

which her lab uses as a model system in their mission to dissect the molecular mechanics of cytokinesis. She was given the Women in Cell Biology Mid-Career

Markus J. Buehler (2,044 words) [view diff] case mismatch in snippet view article find links to article

Environmental Engineering, where he directs the Laboratory for Atomistic and Molecular Mechanics (LAMM), and also a member of MIT's Center for Computational Science

Atomistix ToolKit (329 words) [view diff] exact match in snippet view article find links to article

interface NanoLanguage Atomistix Quantum chemistry computer programs Molecular mechanics programs "QuantumATK Atomic-Scale Modeling for Semiconductor & Materials"

Cycloalkane (2,030 words) [view diff] exact match in snippet view article find links to article

cycloalkane with the value calculated using average bond energies. Molecular mechanics calculations are well suited to identify the many conformations occurring

Cyclooctane (476 words) [view diff] exact match in snippet view article find links to article

conformation of cyclooctane as determined by electron diffraction and molecular mechanics calculations". The Journal of Physical Chemistry. 89 (2): 252–257

Excited state (938 words) [view diff] case mismatch in snippet view article find links to article

Be Instantaneous, Take Time Hehre, Warren J. (2003). A Guide to Molecular Mechanics and Quantum Chemical Calculations (PDF). Irvine, California: Wavefunction

Rae Robertson-Anderson (1,208 words) [view diff] exact match in snippet view article find links to article

matter physics and is particularly interested in the transport and molecular mechanics of biopolymer networks. Robertson-Anderson is a member of the Council

Catechol-O-methyltransferase inhibitor (403 words) [view diff] exact match in snippet view article find links to article

Catechol-O-Methyltransferase enzyme by molecular screening, quantum mechanics/molecular mechanics and molecular dynamics simulations". Journal of Biomolecular Structure

W. Clark Still (2,031 words) [view diff] exact match in snippet view article find links to article

alongside the rest of us, and we all worked very hard to ensure that the molecular mechanics calculations churned out by our code were reasonably accurate and

9-Crown-3 (204 words) [view diff] case mismatch in snippet view article find links to article

Timothy M.; Zerner, Michael C. (1997-03-01). "Quantum Mechanics and Molecular Mechanics Studies of the Low-Energy Conformations of 9-Crown-3". The Journal

Pentamethylarsenic (609 words) [view diff] case mismatch in snippet view article find links to article

by Gas Electron Diffraction and ab Initio Calculations:? Molecular Mechanics Calculations on Pentamethylarsenic(V), Pentaphenylarsenic(V), and

Gossypol (962 words) [view diff] exact match in snippet view article find links to article

(2005). "Conformational analysis of gossypol and its derivatives by molecular mechanics". Journal of Molecular Structure: THEOCHEM. 730 (1–3): 51–58. doi:10

Computational engineering (1,083 words) [view diff] exact match in snippet view article find links to article

compounds/molecules and solids, computational chemistry/cheminformatics, molecular mechanics simulations, computational chemical methods in solid state physics

TAS2R46 (1,116 words) [view diff] exact match in snippet view article find links to article

Gasparini P, Behrens M, Carloni P, Meyerhof W (2013). "Coarse-grained/molecular mechanics of the TAS2R38 bitter taste receptor: experimentally-validated detailed

Wang tile (1,495 words) [view diff] case mismatch in snippet view article find links to article

PNA/DNA nanosystems", 1st International Conference on Nanoscale/Molecular Mechanics (N-M2-I), Outrigger Wailea Resort, Maui, Hawaii. Stam, Jos (1997)

Inosine-5′-monophosphate dehydrogenase (2,008 words) [view diff] exact match in snippet view article find links to article

activates a water molecule for the hydrolysis reaction. Alternatively, molecular mechanics simulations suggest that in conditions where the arginine residue

Journal of Chemical Theory and Computation (440 words) [view diff] exact match in snippet view article find links to article

applications of quantum chemical knowledge, such as electronic structure, molecular mechanics and statistical mechanics. Research of computational applications

Hydroxyproline (935 words) [view diff] exact match in snippet view article find links to article

CS1 maint: multiple names: authors list (link) Wieland, T. (1986). Peptides of Poisonous Amanita Mushrooms. Springer. Molecular mechanics parameters

Mannose phosphate isomerase (998 words) [view diff] exact match in snippet view article find links to article

Wu R, Xie H, Cao Z, Mo Y (June 2008). "Combined quantum mechanics/molecular mechanics study on the reversible isomerization of glucose and fructose catalyzed

Dan T. Major (807 words) [view diff] case mismatch in snippet view article find links to article

are typically used in conjunction with hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) methods and have been applied to a wide range of enzymes

Five-prime cap (1,873 words) [view diff] exact match in snippet view article find links to article

PMID 6567484. S2CID 10721149. Kapp LD, Lorsch JR (2004). "The molecular mechanics of eukaryotic translation". Annual Review of Biochemistry. 73 (1):

Oxygen-evolving complex (503 words) [view diff] case mismatch in snippet view article find links to article

Complex of Photosystem II: Recent Insights from Quantum Mechanics/Molecular Mechanics (QM/MM), Extended X-ray Absorption Fine Structure (EXAFS), and Femtosecond

M. R. N. Murthy (675 words) [view diff] exact match in snippet view article find links to article

peptides. Murthy determined some peptide structures and carried out molecular mechanics calculation on model peptides to understand their conformational

Protein Data Bank (file format) (899 words) [view diff] exact match in snippet view article

ScientificPython — provides an interface for Python Software for molecular mechanics modeling Berman, Helen M.; Kleywegt, Gerard J.; Nakamura, Haruki;

MYH7 (1,188 words) [view diff] exact match in snippet view article find links to article

Brosseau C, Federico A, Krenz M, Robbins J, Warshaw DM (October 2002). "Molecular mechanics of mouse cardiac myosin isoforms". American Journal of Physiology

Lubert Stryer (1,224 words) [view diff] exact match in snippet view article find links to article

Ishima, R., Tanaka, T., Gordon, J.I., Stryer, L., Ikura, M., 1997. Molecular mechanics of calcium-myristoyl switches. Nature 389:198-202 Burgoyne, R.D.;

Hexahydro-1,3,5-triazine (573 words) [view diff] case mismatch in snippet view article find links to article

1H and 13C Dynamic NMR Studies. Solvent Effects. Ab Initio and Molecular Mechanics Calculations". J. Am. Chem. Soc. 122 (2): 308. doi:10.1021/ja990760d

Dendrotoxin (1,613 words) [view diff] case mismatch in snippet view article find links to article

Structure-Activity Studies of Dendrotoxin and Its Homologues Using Molecular Mechanics and Molecular Dynamics Techniques. Journal of Medicinal Chemistry

Isophorone (557 words) [view diff] case mismatch in snippet view article find links to article

"Supramolecularity and Photodimerization of Isophorone: FTIR and Molecular Mechanics Studies". The Journal of Physical Chemistry A. 102 (8): 1279–1287

Electron density (2,232 words) [view diff] case mismatch in snippet view article find links to article

61–86. ISBN 978-1-890661-18-2. Hehre, Warren J. (2003). A Guide to Molecular Mechanics and Quantum Chemical Calculations. Irvine, California: Wavefunction

Monte Carlo molecular modeling (403 words) [view diff] exact match in snippet view article find links to article

List of software for Monte Carlo molecular modeling Software for molecular mechanics modeling Bond fluctuation model https://web.archive

Dihedral angle (2,494 words) [view diff] exact match in snippet view article find links to article

for derivatives of torsion angles and improper torsion angles in molecular mechanics: Elimination of singularities". Journal of Computational Chemistry

Michael Roukes (2,065 words) [view diff] exact match in snippet view article find links to article

by a large international conference and school on nanoscale and molecular mechanics in 2002. The many alumni from his group continue to advance this

Charles Musgrave (251 words) [view diff] case mismatch in snippet view article find links to article

materials science Institutions University of Colorado, Boulder Thesis Molecular Mechanics and Ab Initio Simulations of Silicon (111) Surface Reconstructions

Hemerythrin (1,072 words) [view diff] exact match in snippet view article find links to article

description via accurate quantum chemical and mixed quantum mechanics/molecular mechanics calculations". Coord. Chem. Rev. 238–239: 267–290. doi:10

Philip Eaton (551 words) [view diff] exact match in snippet view article find links to article

"The geometries of pentaprismane and hexaprismane insights from molecular mechanics". Tetrahedron Letters. 24 (35): 3697–3700. doi:10.1016/S0040-4039(00)94512-X

Molecular graphics (2,002 words) [view diff] exact match in snippet view article find links to article

Molecular geometry Molecule editor Software Molecular graphics software Molecular mechanics modeling software Molecular design software Dickerson, R.E.; Geis

Pentamethylbismuth (462 words) [view diff] case mismatch in snippet view article find links to article

by Gas Electron Diffraction and ab Initio Calculations:? Molecular Mechanics Calculations on Pentamethylarsenic(V), Pentaphenylarsenic(V), and

Amoeboid movement (2,106 words) [view diff] case mismatch in snippet view article find links to article

PMC 6402608. PMID 30854030. Heintzelman, Matthew B. (2006). Cellular and Molecular Mechanics of Gliding Locomotion in Eukaryotes. International Review of Cytology

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

computations NovaMechanics Ltd Cheminformatics Solutions Software for molecular mechanics modeling "Dassault Systèmes Successfully Completes Acquisition of

Urease (4,155 words) [view diff] exact match in snippet view article find links to article

1335–1344. doi:10.1139/o80-181. PMID 6788353. Zimmer M (Apr 2000). "Molecular mechanics evaluation of the proposed mechanisms for the degradation of urea

Van der Waals force (3,917 words) [view diff] exact match in snippet view article find links to article

1992). "The representation of van der Waals (vdW) interactions in molecular mechanics force fields: potential form, combination rules, and vdW parameters"

Pravindra Kumar (1,588 words) [view diff] exact match in snippet view article find links to article

Golemi-Kotra, Dasantila; Kumar, Pankaj (2022). "Quantum mechanics/molecular mechanics studies on the catalytic mechanism of a novel esterase (FmtA) of

Internal environment (2,861 words) [view diff] exact match in snippet view article find links to article

36: 195–197. Mitchell, P. (1976). "Vectorial chemistry and the molecular mechanics of chemiosmotic coupling: power transmission by proticity". Biochemical

Nucleic acid thermodynamics (2,830 words) [view diff] exact match in snippet view article find links to article

magnitude of aromatic base stacking in DNA and RNA: Quantum chemistry, molecular mechanics, and experiment". Biopolymers. 99 (12): 978–88. doi:10.1002/bip.22322

Prelog strain (1,185 words) [view diff] exact match in snippet view article find links to article

on a case-by-case basis but some general trends have been seen. Molecular mechanics calculations of strain energy differences SI between a sp2 and sp3

Michael Levitt (2,515 words) [view diff] exact match in snippet view article find links to article

usually did not try to use MD to avoid "a central embarrassment of molecular mechanics, namely that energy minimization or molecular dynamics generally

Anomeric effect (2,570 words) [view diff] exact match in snippet view article find links to article

energetic difference between the anomers, the anomeric effect. The molecular mechanics program StruMM3D, which is not specially parameterized for the anomeric

Tetrahedrane (1,643 words) [view diff] case mismatch in snippet view article find links to article

Stabilities of Diacetylene-Expanded Polyhedranes by Quantum Mechanics and Molecular Mechanics". Journal of Organic Chemistry. 70 (5): 1671–1678. doi:10.1021/jo0479819

Molecular model (1,791 words) [view diff] exact match in snippet view article find links to article

Molecular graphics Molecular modelling Ribbon diagram Software for molecular mechanics modeling Space-filling (Calotte) model Kepler, Johannes; Hardie,

Outline of physical science (5,447 words) [view diff] exact match in snippet view article find links to article

applied to a range of problems in the field of chemistry. History of molecular mechanics – history of the uses Newtonian mechanics to model molecular systems

Chemical database (2,328 words) [view diff] exact match in snippet view article find links to article

Chemistry List DrugBank List of chemical databases List of software for molecular mechanics modeling LOLI Database NMR spectra database PubChem SPRESI database

Isoalloxazine (247 words) [view diff] case mismatch in snippet view article find links to article

PMID 31072487. S2CID 146800749. Aleksandrov, Alexey (2019). "A Molecular Mechanics Model for Flavins". Journal of Computational Chemistry. 40 (32):

MYH6 (2,964 words) [view diff] exact match in snippet view article find links to article

Brosseau C, Federico A, Krenz M, Robbins J, Warshaw DM (Oct 2002). "Molecular mechanics of mouse cardiac myosin isoforms". American Journal of Physiology

Cn3D (186 words) [view diff] exact match in snippet view article find links to article

molecular graphics systems Molecular graphics List of software for molecular mechanics modeling Wang Y, Geer LY, Chappey C, Kans JA, Bryant SH (June 2000)

Prismanes (560 words) [view diff] exact match in snippet view article find links to article

"The geometries of pentaprismane and hexaprismane insights from molecular mechanics". Tetrahedron Letters. 24 (35): 3697–3700. doi:10.1016/S0040-4039(00)94512-X

Organoclay (304 words) [view diff] exact match in snippet view article find links to article

ions on interlayer spacing of quat-intercalated montmorillonite: A molecular mechanics and ab-initio study". Applied Clay Science. 95: 323–339. doi:10.1016/j

Protein fragment library (1,295 words) [view diff] exact match in snippet view article find links to article

configuration, as determined by having the lowest energy using some molecular mechanics force field. The complexity of the state space is still exponential

Bai Chunli (1,847 words) [view diff] exact match in snippet view article find links to article

property, organic compounds of crystal structure X-ray diffraction, molecular mechanics and conductive polymers of EXAFS, etc. He has been engaged in the

Molecular Modelling Toolkit (319 words) [view diff] exact match in snippet view article find links to article

molecular surface calculations interfaces to other programs Software for molecular mechanics modelling Hinsen K (2000). "The Molecular Modeling Toolkit: A New

Modeling of polymer crystals (480 words) [view diff] exact match in snippet view article find links to article

of the assumptions of localization. Optimization methods include molecular mechanics and lattice dynamics and sampling methods include the Monte Carlo

Lysozyme (4,285 words) [view diff] exact match in snippet view article find links to article

was first proposed by Koshland. More recently, quantum mechanics/ molecular mechanics (QM/MM) molecular dynamics simulations have been using the crystal

Stephen J. Lippard (3,848 words) [view diff] exact match in snippet view article find links to article

description via accurate quantum chemical and mixed quantum mechanics/molecular mechanics calculations". Coord. Chem. Rev. 238–239: 267–290. doi:10

Pentamethylantimony (882 words) [view diff] case mismatch in snippet view article find links to article

by Gas Electron Diffraction and ab Initio Calculations:? Molecular Mechanics Calculations on Pentamethylarsenic(V), Pentaphenylarsenic(V), and

Bicyclohexyl (590 words) [view diff] exact match in snippet view article find links to article

as studied by electron diffraction, vibrational spectroscopy and molecular mechanics". Journal of Molecular Structure. 263 (1–2): 281–297. Bibcode:1991JMoSt

Macrocyclic stereocontrol (2,664 words) [view diff] exact match in snippet view article find links to article

conformations of medium rings with reasonable accuracy, as Still used molecular mechanics modeling computations to predict ring conformations to determine

List of Jesuits (4,646 words) [view diff] case mismatch in snippet view article find links to article

Superior-General of the Louisiana Mission (1749-1763) Joseph Bayma, wrote "Molecular Mechanics" in 1866 Augustin Bea, German cardinal, Ecumenist at the Vatican

Arylcyclohexylamine (2,773 words) [view diff] exact match in snippet view article find links to article

analogue: variable-temperature NMR, X-ray crystallographic, and molecular mechanics studies". Journal of Medicinal Chemistry. 26 (4): 479–86. doi:10

Quantitative structure–activity relationship (4,313 words) [view diff] exact match in snippet view article find links to article

Q-RASAR QSAR & Combinatorial Science – Scientific journal Software for molecular mechanics modeling Chemicalize.org:List of predicted structure based properties

Haloalkane dehalogenase (1,107 words) [view diff] exact match in snippet view article find links to article

Reactant Positioning in Enzyme Catalysis: A hybrid quantum mechanics/molecular mechanics study of a haloalkane dehalogense". Proc. Natl. Acad. Sci. U.S.A

Marilyn Gunner (625 words) [view diff] exact match in snippet view article find links to article

biophysics simulation program combining continuum electrostatics and molecular mechanics." Gunner was also part of a collaboration which measured the efficiency

Combining rules (1,631 words) [view diff] exact match in snippet view article find links to article

1992). "The representation of van der Waals (vdW) interactions in molecular mechanics force fields: potential form, combination rules, and vdW parameters"

Inulinase (1,225 words) [view diff] case mismatch in snippet view article find links to article

M313911200. PMID 14973124. Cohen N, Eisenbach CD (April 2020). "Molecular Mechanics of Beta-Sheets". ACS Biomaterials Science & Engineering. 6 (4): 1940–1949

Periodic boundary conditions (2,500 words) [view diff] exact match in snippet view article find links to article

conditions. Helical boundary conditions Molecular modeling Software for molecular mechanics modeling Frenkel, Daan; Smit, Berend (2002). Understanding molecular

Karl James Jalkanen (942 words) [view diff] exact match in snippet view article find links to article

complex biological systems and processes. Molecular modeling using molecular mechanics, semi-empirical, density functional theory and ab initio methods

Portland Press Excellence in Science Award (1,747 words) [view diff] case mismatch in snippet view article find links to article

PMID 332548. Mitchell, Peter (1976). "Vectorial Chemistry and the Molecular Mechanics of Chemiosmotic Coupling: Power Transmission by Proticity". Biochemical

Basis set (chemistry) (4,919 words) [view diff] case mismatch in snippet view article

68–77. ISBN 978-0-582-23933-3. Hehre, Warren J.. (2003). A Guide to Molecular Mechanics and Quantum Chemical Calculations. Irvine, California: Wavefunction

Paraoxonase (1,706 words) [view diff] case mismatch in snippet view article find links to article

of Serum Paraoxonase 1 (PON1): Experimental and Quantum Mechanics/Molecular Mechanics (QM/MM) Studies." The Journal of Physical Chemistry B 119.30 (2015):9571-9585

Density functional theory (10,240 words) [view diff] exact match in snippet view article find links to article

chemistry and solid state physics software List of software for molecular mechanics modeling Assadi, M. H. N.; et al. (2013). "Theoretical study on copper's

Nuclear magnetic resonance spectroscopy of carbohydrates (1,522 words) [view diff] exact match in snippet view article find links to article

Carbohydrate-optimized empirical schemes (CSDB/BIOPSEL, CASPER). Combined molecular mechanics/dynamics geometry calculation and quantum-mechanical simulation/iteration

Constraint (computational chemistry) (4,325 words) [view diff] exact match in snippet view article

Lagrange equations of the mixed type. Molecular dynamics Software for molecular mechanics modeling Lagrange, GL (1788). Mécanique analytique. Noguti T, Toshiyuki;

Andres Jaramillo-Botero (1,817 words) [view diff] case mismatch in snippet view article find links to article

issued 2015-07-28 Jaramillo-Botero, Andres (January 6, 1998). "Molecular Mechanics and Molecular Dynamics Analysis of Drexler-Merkle Gears and Neon

Eesha Khare (360 words) [view diff] case mismatch in snippet view article find links to article

Retrieved 2023-08-24. "Eesha Khare | Laboratory for Atomistic and Molecular Mechanics". lamm.mit.edu. Retrieved 2023-08-24. "Eesha Khare". Forbes. Retrieved

Nuclear Overhauser effect (4,414 words) [view diff] exact match in snippet view article find links to article

5 and 5.0 Å, respectively. Such constraints can then be used in molecular mechanics optimizations to provide a picture of the solution state conformation

On Growth and Form (4,770 words) [view diff] exact match in snippet view article find links to article

Kant's goal of a mathematical science able to explain reactions by molecular mechanics, and points out that zoology has been slow to look to mathematics

Homology modeling (5,095 words) [view diff] exact match in snippet view article find links to article

from a set of models. Scoring functions have been based on both molecular mechanics energy functions (Lazaridis and Karplus 1999; Petrey and Honig 2000;

Protein engineering (7,479 words) [view diff] exact match in snippet view article find links to article

the protein is developed. This model can be created using either molecular mechanics potentials or protein structure derived potential functions. Following

Muconate lactonizing enzyme (2,057 words) [view diff] case mismatch in snippet view article find links to article

more reaction favorable portions according to Quantum Mechanics/Molecular Mechanics (QM/MM) analysis. The second strand of the MLE contains a basic residue

Rashid Bashir (1,408 words) [view diff] case mismatch in snippet view article find links to article

leading large national grants. He was PI on NSF IGERT on Cellular and Molecular Mechanics and Bionanotechnology at UIUC and PI on NIH Training Grant on Cancer

Tetrakis(trimethylsilyl)methane (245 words) [view diff] exact match in snippet view article

(trimethylsilyl) methane studied by gas-phase electron diffraction and molecular mechanics". Journal of Molecular Structure. 176 (1–2): 81–77. Bibcode:1988JMoSt

Nucleotide pyrophosphatase/phosphodiesterase (1,857 words) [view diff] exact match in snippet view article find links to article

substitution of a phosphodiester substrate using a hybrid quantum mechanics/molecular mechanics model. Notably, the model predicted an ANDN concerted mechanism in

List of Folding@home cores (2,888 words) [view diff] exact match in snippet view article find links to article

molecular dynamics simulation with a complete and general package for molecular mechanics and molecular dynamics, with some special features for biopolymers

Lactoylglutathione lyase (4,553 words) [view diff] case mismatch in snippet view article find links to article

AE, Alavi FS, Dong G, Irani M (February 2020). "Quantum Mechanics/Molecular Mechanics Study of the Reaction Mechanism of Glyoxalase I". Inorganic Chemistry

Keiji Morokuma (710 words) [view diff] exact match in snippet view article find links to article

method, a method that integrates molecular orbit methods and those of molecular mechanics at several levels and uses them to calculate large molecules. He

Anti-thrombin aptamers (2,656 words) [view diff] exact match in snippet view article find links to article

anticoagulant activity. The results of In silico calculations with molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method, suggest that the

Gaussian network model (4,329 words) [view diff] case mismatch in snippet view article find links to article

"Relating Sequence Evolution of HIV1-Protease to Its Underlying Molecular Mechanics". Gene. 422 (1–2): 30–36. doi:10.1016/j.gene.2008.06.007. PMID 18590806

Spirotetronate cyclase AbyU (1,045 words) [view diff] exact match in snippet view article find links to article

asynchronous Diels-Alder mechanism as indicated by Quantum mechanics/molecular mechanics (QM/MM) MD simulations. Higher-level density functional theory calculations

Isaac B. Bersuker (4,578 words) [view diff] exact match in snippet view article find links to article

"plasticity effect". Also, Bersuker worked out a quantum mechanics/molecular mechanics method of electronic structure calculations of large organometallic

2023 in science (44,436 words) [view diff] exact match in snippet view article find links to article

enrolling 50 volunteers. A study shows most extensively the neuro-molecular mechanics of how a fungal parasite affects behavior of insects. A study found

Carmen Domene (557 words) [view diff] exact match in snippet view article find links to article

to better understand biological materials and processes. She uses molecular mechanics and basic laws of physics to understand atomic structure, and combinations

Non-canonical base pairing (11,728 words) [view diff] exact match in snippet view article find links to article

the hydrogen atoms as well as lone-pair electrons using suitable molecular mechanics/dynamics force-fields and derive hydrogen bond formation probabilities