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Longer titles found: Car–Parrinello molecular dynamics (view), Visual Molecular Dynamics (view), Path integral molecular dynamics (view), SHARC molecular dynamics software (view)

searching for molecular dynamics 207 found (1136 total)

alternate case: Molecular dynamics

CASTEP (633 words) [view diff] exact match in snippet view article find links to article

principles. CASTEP permits geometry optimisation and finite temperature molecular dynamics with implicit symmetry and geometry constraints, as well as calculation

Thomas Vogel. "Molecular Dynamics in the Multicanonical Ensemble: Equivalence of Wang–Landau Sampling, Statistical Temperature Molecular Dynamics, and Metadynamics

National Centre for Biological Sciences. Known for his research on molecular dynamics on cell surface, Rao is an elected fellow of the Indian Academy of

of bringing them to market. Schrödinger's software tools include molecular dynamics simulations, free energy calculations, quantum mechanics calculations

Linux, macOS, Windows BSD Laura Luebbert and Lior Pachter GROMACS Molecular dynamics package mainly designed for simulations of proteins, lipids and nucleic

D. C.; Glotzer, S. C. (2015). "Strong scaling of general-purpose molecular dynamics simulations on GPUs". Computer Physics Communications. 192: 97–107

investigated using an all-atom Born-Huggins-Mayer potential by a molecular dynamics technique. The accuracy of the model at room temperature and atmospheric

LAMMPS – Molecular dynamics software MDynaMix – General-purpose molecular dynamics, simulating mixtures of molecules ms2 – molecular dynamics and Monte

parallel program. Applications implemented using Charm++ include NAMD (molecular dynamics) and OpenAtom (quantum chemistry), ChaNGa and SpECTRE (astronomy)

receptor. The corresponding 4-bromo analogue 25B-NBMD has been used for molecular dynamics studies on the shape of the 5-HT2A receptor. The Riksdag added 25I-NBMD

activation at the membrane (2006) Crystallographic R factor refinement by molecular dynamics Structural mechanism for STI-571 inhibition of abelson tyrosine kinase

higher melting point exceeding 4,000 °C, with more recent ab initio molecular dynamics calculations predicting the HfC0.75N0.22 phase to have a melting point

perturbing the system out of equilibrium, which has found much use in molecular dynamics simulations. Thermodynamic systems may be prevented from relaxing

makes it possible to describe photochemistry from first principles molecular dynamics, with no empirical parameters. The method has been applied to two

description of molecular dynamics with consideration of quantum effects. Applications of the electronic structure and molecular dynamics methods to chemical

of Topological Analyses of the Electronic Structure and Ab Initio Molecular Dynamics Calculations". ChemPhysChem. 6 (9): 1795–1799. doi:10.1002/cphc.200500064

was designed to allow high numbers of particles in simulations of molecular dynamics. There is a direct or explicit and an implicit variant of the method

protein disruption and interference. Such results were ascertained by molecular dynamics calculations executed on the Summit supercomputer. By simulating compounds

compound design, protein-protein-interactions, drug-repurposing and molecular dynamics simulations. Other applications include the discovery of new Myeloperoxidase

biology to efficiently simulate protein folding when coupled with molecular dynamics simulations. Proteins spend a large portion – nearly 96% in some cases

later extended to adsorption from the liquid phase by comparison with molecular dynamics simulations. For use in adsorption from liquids the equation is expressed

mechanical calculations, often with density functional theory, and molecular dynamics, either quantum dynamics for small systems or force fields such as

2019) was a French physicist who pioneered the computer simulation of molecular dynamics models. In a famous 1967 paper he used what is now known as Verlet

Molecular Motions). They can also be suggested by sampling in extensive molecular dynamics trajectories and principal component analysis, or they can be directly

software for molecular mechanics modeling Toukan K & Rahman A (1985). "Molecular-dynamics study of atomic motions in water". Physical Review B. 31 (5): 2643–2648

nonequilibrium liquids via statistical mechanics; nonequilibrium molecular dynamics; dynamical systems theory; chaos theory; the fluctuation theorem;

Binding Mechanism of PF-07321332 SARS-CoV-2 Protease Inhibitor through Molecular Dynamics and Binding Free Energy Simulations". International Journal of Molecular

distinguishable from most non-adiabatic methods for treating the molecular dynamics, which typically use the Born-Oppenheimer representation, but become

that supports volumetric data. The major packages include: Visual molecular dynamics PyMOL UCSF Chimera Bsoft Coot MOE MTZ (file format) MRC (file format)

software. Rate constant can be calculated for elementary reactions by molecular dynamics simulations. One possible approach is to calculate the mean residence

and sub unit arrangement, confirmed by the free energy analysis and molecular dynamics simulation. It was found that deep sea fish have more salt bridges

October 1884 William Thomson, Baron Kelvin led a master class on "Molecular Dynamics and the Wave Theory of Light" at Johns Hopkins. Kelvin did not provide

all initial material concentrations and uses methods adapted for molecular dynamics to find energy minimum. Applying MPTO to Mechanically loaded components

coarse-grained polymer models for multiscale modeling, reverse non-equilibrium molecular dynamics (RNEMD) for the calculation of thermal conductivities and shear viscosities

chronic liver disease. Pharmacophore modeling, molecular docking, and molecular dynamics simulation studies also indicate that ethyl caffeate is a potential

described above enables the simulation of patchy particles using molecular dynamics. One simulation done involves a Monte Carlo method, where the best

of early events in acetic acid denaturation of HIV-1 protease: A molecular dynamics study AUTOBA: Automation of Backbone Assignment from HN(C)N Suite

The Start point is a major cell cycle checkpoint in yeast, known as the restriction point in multicellular organisms. The Start checkpoint ensures cell-cycle

recent study examined the problem of non-canonical miRNA targets using molecular dynamics simulations of the crystal structure of the Argonaute-miRNA:mRNA ternary

components and so the method is applicable to many fields, including molecular dynamics and astrophysics. The basic principle is that a system of particles

previous DYANA system, that uses simulated annealing combined with molecular dynamics in torsion angle space (torsion angle dynamics). The target function

behavior of shear thickening fluids is stochastic rotation dynamics-molecular dynamics (SRD-MD). The colloidal particles of a shear thickening fluid are

methods with applications in trace gas detection, as well as studies of molecular dynamics in the gas phase and superfluid helium. "Potential of a neutral impurity

UrQMD (Ultra relativistic Quantum Molecular Dynamics) is a fully integrated Monte Carlo simulation package for Proton+Proton, Proton+nucleus and nucleus+nucleus

dispersion curves and ab-initio finite temperature, quantum mechanical molecular dynamics simulations. Graphyne was first theoretically proposed by Baughman

magnesium acetate and magnesium nitrate were both used to perform molecular dynamics simulations and surface tension measurements. In the experiment the

composed of hafnium (Hf), carbon (C) and nitrogen (N). Ab initio molecular dynamics calculations have predicted the HfCN (specifically the HfC0.75N0.22

anharmonicities, along with chemical dynamics such as energy transfer rates and molecular dynamics with femtosecond time resolution. 2DIR experiments have only become

developed; i.e., multi-rate GARK method and multi-step methods for molecular dynamics simulations. Domain Decomposition Methods for Partial Differential

of astrophysical phenomena. 435.gromacs C/ Fortran Biochemistry/ Molecular Dynamics Computes Newtonian equations of motion for hundreds to millions of

Papdopoulos MG (2008). "3D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitors". Bioorg Med Chem Lett

Diagnosed), a UK NHS diabetes education programme Desmond (software), molecular dynamics simulation software Storm Desmond, a windstorm in Britain and Ireland

same level of understanding for multiphase particulate systems as molecular dynamics does for statistical properties of matter. For N {\displaystyle N}

was the primary developer of SPaSM (Scalable Parallel Short-range Molecular dynamics), for which he won the IEEE Gordon Bell Prize in 1993 and in 1998

citation is for "For distinguished contributions to the field of molecular dynamics, particularly for pioneering non-linear science using x-rays free

format) OpenCV computer vision library Robot Operating System Gromacs molecular dynamics simulation package Google Test UI is a software tool for testing computer

found not to work in severe COVID-19. Virtual screening followed by molecular dynamics analysis predicted ritonavir blocks the binding of the SARS-CoV-2

study of ion transport across membrane channels using Brownian and molecular dynamics (BD and MD) methods and the solution of spectrum generating algebras

involved in determining the rate of catalysis with SCFA substrates. Molecular dynamics simulations on monomeric and dimeric forms of StTdcD revealed plausible

an important model system for experimental characterization of the molecular dynamics of plant-pathogen interactions. In 1961, Paul Hoppe of the U.S. Department

(2004). "Noncollinear magnetism in liquid oxygen: A first-principles molecular dynamics study". Physical Review B. 70 (134402): 1–19. Bibcode:2004PhRvB..70m4402O

conserved DNA-binding specificities of WRKY transcription factors by molecular dynamics and in vitro binding assays". Nucleic Acids Research. 41 (21): 9764–78

processing. Sciences imply data parallelism for simulating models like molecular dynamics, sequence analysis of genome data and other physical phenomenon. Driving

structure of the Oct–1 POU homeodomain determined by NMR and restrained molecular dynamics". J. Biomol. NMR. 6 (1): 23–32. doi:10.1007/BF00417488. PMID 7663141

Macromolecular Mechanics), a widely used set of force fields for molecular dynamics Charmed (disambiguation) Charmer (disambiguation) Charming (disambiguation)

1994. He was a Fulbright Fellow at the Fritz Haber Institute for Molecular Dynamics at Hebrew University in Jerusalem, Israel and later a University of

RNA-Dependent RNA Polymerase of Norovirus: Virtual Screening, and Molecular Dynamics". International Journal of Molecular Sciences. 22 (1): 171. doi:10

Ph.D. in materials science in 2001. Her dissertation was entitled "Molecular dynamics (MD) studies on phase transformation and deformation behaviors in

Priyadarshini; D, Pradhan; M, Munikumar; A, Umamaheswari (2012). "Docking and molecular dynamics simulations studies of human protein kinase catalytic subunit alpha

development and applications of the consistent force field method to molecular dynamics of proteins. Lifson was born in Tel Aviv in 1914, into a family of

"Packing Structure of Poly(3-hexylthiophene) Crystal: Ab Initio and Molecular Dynamics Studies". The Journal of Physical Chemistry B. 114 (18): 5997–6000

From a theoretical perspective, empty hydrates can be probed using Molecular Dynamics or Monte Carlo techniques. Conde et al. used empty hydrates and a

prediction programs List of protein structure prediction software Category:Molecular dynamics software Structural alignment software Other Compression of genomic

nanomedicine, with experts working on tissue regeneration, biomechanics, molecular dynamics, biomimetics, drug delivery, organs ‘on-a-chip’, cell migration, stem

PMID 3290901. Perryman AL, Lin JH, McCammon JA (April 2004). "HIV-1 protease molecular dynamics of a wild-type and of the V82F/I84V mutant: possible contributions

(which can be applied both to non-adhesive and adhesive contacts). Molecular dynamics simulation has also been implemented to study functionally graded

vibrational sum-frequency spectroscopy of HOD/H2O/D2O mixtures and molecular dynamics simulations". Journal of Physical Chemistry B. 107 (2): 546–556. doi:10

molecular modeling techniques like density functional theory and molecular dynamics simulations. Notable works include simulations of ionic polymers (polymers

Liquid chlorine in shear and elongational flows: A nonequilibrium molecular dynamics study, MN Hounkonnou, C Pierleoni, JP Ryckaert, The Journal of chemical

works with computational models, Hammes-Schiffer blends classical molecular dynamics and quantum mechanics into theories that have direct relevance to

2009). "Stability of dimeric interface in banana lectin: Insight from molecular dynamics simulations". IUBMB Life. 61 (3): 252–60. doi:10.1002/iub.162. PMID 19189367

intercalation complex of antitumor mitoxantrone and ametantrone with DNA: molecular dynamics simulations". Acta Biochimica Polonica. 45 (1): 1–11. doi:10.18388/abp

silicon Si110 2x1 surface by 3.0-eV normal incident fluorine atoms: a molecular dynamics study". Journal of the American Chemical Society. 113 (22): 8221.

Enzyme Binding Specificity in Acetylcholinesterase Using a Combined Molecular Dynamics and Multiple Docking Approach". Journal of the American Chemical Society

Rhinanthus, a genus of plants RATTLE, a constraint algorithm used in molecular dynamics simulations Rattle GUI a gui for the statistical programming language

using SPICKER 5, Atomic-level structure refinement by fragment-guided molecular dynamics simulation (FG-MD) or ModRefiner 6, Structure-based biology function

networking services such as Facebook and X (Twitter), and large-scale molecular dynamics simulation systems such as NAMD. He graduated from Azabu High School

structure of the noncanonical lin-4:lin-14 microRNA:mRNA complex by molecular dynamics simulations". J Phys Chem B. 114 (49): 16443–9. doi:10.1021/jp104193r

dispersion of atmospheric pollutants, multiscale simulations coupling molecular dynamics with MPM, and fluid-membrane interactions. In addition, the PIC-based

“Enzymatic Hydroxylation of an Unactivated Methylene C–H Bond Guided by Molecular Dynamics Simulations” (Nat. Chem. 2015, DOI: 10.1038/nchem.2285) “Directing

Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics. National Academies Press (US). 2010. {{cite book}}: |website= ignored

change was confirmed by NMR spectroscopy, X-ray crystallography and molecular dynamics calculations. A recent study found a second peptide binding site on

Shake, Zimbabwe SHAKE algorithm, a time integration algorithm for molecular dynamics simulation 10 Shake, an Australian TV channel Camera shake, an effect

RL, Xu WR, Tang LD, Wang SQ, Chou KC (October 2011). "Docking and molecular dynamics simulations of peroxisome proliferator activated receptors interacting

His most-cited paper Dynamics of entangled linear polymer melts:  A molecular‐dynamics simulation, co-authored with Gary S. Grest, introduces a polymer model

Mutation at Codon 1047 of PIK3CA Kinase Domain: A Molecular Docking and Molecular Dynamics Approach. Vol. 102. pp. 267–97. doi:10.1016/bs.apcsb.2015.09.008.

potential, a form of interatomic potential used, for example, in molecular dynamics simulations BOP reagent, Benzotriazole-1-yl-oxy-tris-(dimethylamino)-phosphonium

2019). "Surface melting and breakup of metal nanowires: Theory and molecular dynamics simulation". The Journal of Chemical Physics. 150 (9): 094705. arXiv:1812

Gunsteren, Wilfred F.; Hunenberger, Philippe H. (2007). "Explicit-Solvent Molecular Dynamics Simulations of the Polysaccharide Schizophyllan in Water". Biophysical

Christoph Dellago (2005), Melting of Icosahedral Gold Nanoclusters from Molecular Dynamics Simulations. Journal of Chemical Physics vol. 122, pp 214722–214738

for astrophysics, MDGRAPE-3 for protein structure prediction and molecular dynamics, and Deep Crack for breaking the DES cipher. Throughout the decades

model which is a popular way to account for electrostatic forces in molecular dynamics simulations. This representation allows describing the processes of

(2017). "Gorge Motions of Acetylcholinesterase Revealed by Microsecond Molecular Dynamics Simulations". Scientific Reports. 7 (1): 3219. Bibcode:2017NatSR.

he was among the first to develop theoretical schemes which couple molecular dynamics and continuum fluid dynamics representations of fluids in a single

scientific articles. Here are a few of them: An experimentally-based molecular dynamics analysis of grain boundary migration during recrystallization in aluminum

H. J. C. Berendsen, J. P. M. Postma, W. F. Van Gunsteren et al., Molecular dynamics with coupling to an external bath, 81(8), 3684–3690 (1984), [15826 citations]

opioids) revealed that the two ligands engage distinct subpockets, and molecular dynamics simulations showed additional differences in the binding site that

(Large-scale Atomic/Molecular Massively Parallel Simulator) is a molecular dynamics library that can be used to model parallel atomic/subatomic processes

doctorate in 1982 at the Lodz University of Technology for work "Molecular Dynamics in two-component solutions containing benzene "(supervisor prof. Władyslaw

PMID 10542442. Kumar, RB; Suresh, MX (10 January 2013). "Homology modeling, molecular dynamics simulation and protein-protein interaction studies on calcium activated

author profile page at the ACM Digital Library Brass, Andrew (1987). Molecular dynamics simulations of fluorite structure crystals (PhD thesis). University

Phycocyanobilin, a Bioactive Chromophore of Blue-Green Alga Spirulina: Molecular Dynamics and Experimental Study". PLOS ONE. 11 (12): e0167973. Bibcode:2016PLoSO

subensembles by combining continuous wave and pulsed EPR spectroscopy and molecular dynamics". Biochemistry. 49 (10): 2140–9. doi:10.1021/bi901918f. PMID 20136147

and his colleagues published a paper in Nature Chemistry, entitled "Molecular dynamics in surface reactions." This more recent research could be influential

battles between an insurgent army and an intelligent army and used molecular dynamics based simulations to examine the social structure of chimpanzee colonies

University in 1964 and received his PhD from Harvard in 1970 for molecular-dynamics studies (computer simulation of molecular motion) under David Turnbull

Pradeepkiran JA, Kumar KK, Kumar YN, Bhaskar M (2015). "Modeling, molecular dynamics, and docking assessment of transcription factor rho: a potential drug

Pradeepkiran JA, Kumar KK, Kumar YN, Bhaskar M (2015). "Modeling, molecular dynamics, and docking assessment of transcription factor rho: a potential drug

sculpting, quantum information, and coherent control of atomic and molecular dynamics. Bucksbaum helped to establish the new field of ultrafast x-ray science

,Gosai A. et al., utilized dynamic force spectroscopy along with molecular dynamics simulations to find out the binding force between thrombin, a blood

Yarovsky, I. (2010). Monolayer structure and evaporation resistance: A molecular dynamics study of octadecanol on water. The Journal of Physical Chemistry B

mesh Ewald, an algorithm used in calculating electrostatic forces in molecular dynamics simulations in computational biology and physics Professional Military

"Bifurcated Hydrogen Bond in Lithium Nitrate Trihydrate Probed by ab Initio Molecular Dynamics". The Journal of Physical Chemistry A. 116 (9): 2147–53. Bibcode:2012JPCA

6-phosphogluconolactonase from Trypanosoma brucei using structural data and molecular dynamics simulation". Journal of Molecular Biology. 388 (5): 1009–21. doi:10

and experimental approaches. His lab has explored the approaches to molecular dynamics simulations and modeling, and drug discovery, while focusing on both

(2004). "Noncollinear magnetism in liquid oxygen: A first-principles molecular dynamics study". Physical Review B. 70 (134402): 1–19. Bibcode:2004PhRvB..70m4402O

Binding Mechanism of PF-07321332 SARS-CoV-2 Protease Inhibitor through Molecular Dynamics and Binding Free Energy Simulations". International Journal of Molecular

search engine for the Protein Data Bank Protein structure file for molecular dynamics, a chemical file format Polysulfone, a high-performance thermoplastic

green fluorescent protein) has made FCS a common tool for studying molecular dynamics in living cells. Signal-correlation techniques were first experimentally

research interests on Multiscale Modeling, Condensed Matter Theory, Molecular Dynamics. Dr. Chaudhuri leads a research team that specializes in the practical

as the mechanism behind Smo activation/inhibition. Additionally, Molecular Dynamics simulations suggest that vismodegib inhibits Smo through a conformational

Syma Khalid; Mark S.P. Sansom (20 October 2006). "Coarse-grained molecular dynamics simulations of membrane proteins and peptides". Journal of Structural

with specific phospholipids. From the computational point of view, Molecular Dynamics simulations can provide detailed information about the structure and

method (voted one of the top 10 algorithms of the 20th century). Molecular dynamics invented by Alder and Wainwright John G.F. Francis and Vera Kublanovskaya

Gitton Y, Barbieri O, et al. (June 2007). Heisenberg CP (ed.). "Molecular dynamics of retinoic acid-induced craniofacial malformations: implications

Polymorphisms on Human N-Acetyltransferase 2 Structure and Dynamics by Molecular Dynamics Simulation". PLOS ONE. 6 (9): e25801. Bibcode:2011PLoSO...625801R

Structure of poly (propyl ether imine) dendrimer from fully atomistic molecular dynamics simulation and by small angle x-ray scattering Pressure behaviour

receptor spheres. However, the new scoring functions to evaluate molecular dynamics and protein-ligand docking potential are implementing supervised molecular

Shrivastava A, Chinthakindi M, Singh A (2019). "Structural, functional and molecular dynamics analysis of cathepsin B gene SNPs associated with tropical calcific

David J. (1989-08-15). "Ab initio multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems". Physical

by molecular screening, quantum mechanics/molecular mechanics and molecular dynamics simulations". Journal of Biomolecular Structure and Dynamics. 38 (18):

first principles. Galli pioneered the application of first principles molecular dynamics to heterogeneous materials and liquids and she developed methods for

human phosphomannose isomerase: Insights from homology modeling and molecular dynamics simulation of enzyme bound substrate". Journal of Molecular Graphics

Modeling of Lanthanum Hexaboride Materials: Interatomic Potentials and Molecular Dynamics (PDF) (Master of Science). University of Nevada, Reno. Retrieved 15

understanding of the initial microbe-surface adhesion mechanisms. Molecular dynamics simulation and time-lapse imaging are typically used to investigate

leukotriene A4 hydrolase/aminopeptidase: insights from comparative molecular dynamics and binding free energy analyses". Journal of Biomolecular Structure

by molecular screening, quantum mechanics/molecular mechanics and molecular dynamics simulations". Journal of Biomolecular Structure and Dynamics. 38 (18):

citation] It has been shown that it is possible to calculate HSP via molecular dynamics techniques, though currently[when?] the polar and hydrogen bonding

Archive William Thomson, Lord Kelvin (1904). Baltimore Lectures on Molecular Dynamics and the Wave Theory of Light. I took the liberty of asking Professor

systems (pdf) US patent application 20050215443 Multiphase aqueous cleansing composition (Movie) Oil and water separation by molecular dynamics simulation

Comprehensive Conformational and Inhibitor Binding Landscape from Accelerated Molecular Dynamics". Cell Biochemistry and Biophysics. 75 (1): 65–78. doi:10.1007/s12013-017-0783-8

computationally with quantum chemistry as well as with classical molecular dynamics methods. The structural zinc site is composed of four closely spaced

Holyst, Robert; Litniewski, Marek; Jakubczyk, Daniel (2015). "A molecular dynamics test of the Hertz–Knudsen equation for evaporating liquids". Soft

activation mechanism of human N-formyl peptide receptor 1 (FPR1) based on molecular dynamics simulations". PLOS ONE. 7 (11): e47114. Bibcode:2012PLoSO...747114Y

Zambia MBN Explorer (MesoBioNano Explorer), software package for molecular dynamics simulations, structure optimization and kinetic Monte Carlo simulations

RESTRAINED MOLECULAR DYNAMICS STUDY 3gf1: SOLUTION STRUCTURE OF HUMAN INSULIN-LIKE GROWTH FACTOR 1: A NUCLEAR MAGNETIC RESONANCE AND RESTRAINED MOLECULAR DYNAMICS

"Flap Dynamics of Plasmepsin Proteases: Proposed Parameters and Molecular Dynamics Insight". Mol. Biosyst. 11 (4): 1061–1066. doi:10.1039/C4MB00631C

Deneroff MM, Batson B, Bowers KJ, Chow E (2009). Millisecond-scale molecular dynamics simulations on Anton. Proceedings of the Conference on High Performance

ion–solid interaction both experimentally, theoretically and using molecular dynamics and Monte Carlo simulations. He graduated with a Ph.D. in Physics

effect) within VALBOND-TRANS and the possibility to run reactive molecular dynamics with "Multi-state VALBOND". Root, D. M.; Landis, C. R.; Cleveland

walleye and zander sander, a computer program in the AMBER#Programs molecular dynamics simulation package. Sandbox (locomotive) on a locomotive to provide

Professor Kurt Wüthrich. He also participated in the study of intra-molecular dynamics. Ernst was a foreign fellow of the Estonian Academy of Sciences (elected

(Alberta), Canada Amber Mountain National Park, Madagascar AMBER, a molecular dynamics force field and software package Amber (processor core) Amber Smalltalk

Coefficients for the Astrochemical Process C + CH+ → C2+ + H by Ring Polymer Molecular Dynamics". The Journal of Physical Chemistry A. 120 (50). American Chemical

Schottky Defect in Uranium Dioxide and Other Fluorite Type Crystals: Molecular Dynamics Study.” Journal of Alloys and Compounds, vol. 645, no. 0925-8388,

Physics. 2008 International Symposium on “Electron Correlation and Molecular Dynamics for Excited States and Photochemistry”, International Symposium in

Michael (1986). "Protein Folding by Restrained Energy Minimization and Molecular Dynamics". Journal of Molecular Biology. 170 (3): 723–764. CiteSeerX 10.1.1

GF, Kerrest A, Dujon B (December 2008). "Comparative genomics and molecular dynamics of DNA repeats in eukaryotes". Microbiology and Molecular Biology

The fusion of a molecular crystal. A numerical simulation study of molecular dynamics. She completed her post-doctorate at Imperial College, London and

Molecular dynamics simulation of a synthetic molecular motor composed of three molecules in a nanopore (outer diameter 6.7 nm) at 250 K.

of single-walled carbon nanotubes in a polyethylene matrix using molecular dynamics showed that long carbon nanotubes lead to an increase in tensile stiffness

PMID 15479634. S2CID 14668705. Scholes NS, Weinzierl RO (May 2016). "Molecular Dynamics of "Fuzzy" Transcriptional Activator-Coactivator Interactions". PLOS

"Prediction of the material with highest known melting point from ab initio molecular dynamics calculations". Physical Review B. 92 (2): 020104. Bibcode:2015PhRvB

"Methyaluminoxane (MAO) Polymerization Mechanism and Kinetic Model from Ab Initio Molecular Dynamics and Electronic Structure Calculations". J. Am. Chem. Soc. 128 (51):

Trabuco, Leonardo G.; Schulten, Klaus; Frank, Joachim (2011-05-01). "Molecular dynamics of EF-G during translocation". Proteins: Structure, Function, and

Hasbani R, Ivanov MY, Villeneuve DM, Corkum PB (2003). "Probing molecular dynamics with attosecond resolution using correlated wave packet pairs". Nature

oligonucleotide UV thermal denaturation curves. Also predictions from molecular dynamics simulations show that some sticky end links are much stronger in stretch

computer modeling using steered molecular dynamics can estimate the stiffness. Computer simulation uses molecular dynamics calculations. The tip link consists

helps researchers to characterize molecular environments and study molecular dynamics in different solvents and biological environments. By considering

and their evolution molecular immunology biopolymer structure and molecular dynamics the design of new biologically active compounds genetic enzymology

G-protein-coupled receptors with novel and published antagonists by modeling, molecular dynamics simulations, and site-directed mutagenesis". Biochemistry. 51 (15):

Schmitt, Sebastian; Hasse, Hans; Urbassek, Herbert M. (2023-07-12). "Molecular dynamics simulation of the Stribeck curve: Boundary lubrication, mixed lubrication

any large molecule to desired excited states to study the specific molecular dynamics. Transient absorption spectroscopy has become an important tool for

processing language Q (software), a computer software package for molecular dynamics simulation Q Sharp (Q#), domain-specific programming language Q, a

Parrinello - A novel and powerful method for the ab-initio calculation of molecular dynamics 1989: Frank Steglich, Hans-Rudolf Ott, Gilbert G. Lonzarich - Pioneering

🧪Centre for Advanced Biomedical Research Laboratory 🧪Bio-informatics & Molecular Dynamics Simulation Laboratory 🧪Animal Experimental Lab Additional Labs: 🔶Medicinal

Pópolo, M. G.; Lynden-Bell, R. M.; Kohanoff, J. (2005). "Ab Initio Molecular Dynamics Simulation of a Room Temperature Ionic Liquid". The Journal of Physical

material by doing deconvolution of probability density function. Molecular dynamics (MD) has been a very powerful technique to investigate the nanoindentation

of fluid dynamics no longer apply, mass transport is governed by molecular dynamics rather than fluid dynamics. Thus, a short path between the hot surface

"Criteria for validity of thermodynamic equations from non-equilibrium molecular dynamics simulations". Energy. 33 (8): 1185–1196. Bibcode:2008Ene....33.1185K

Celestia - a 3D astronomy program. CP2K - Open-source ab-initio molecular dynamics program. DWSIM - an open-source CAPE-OPEN compliant chemical process

(February 2011). "ORF8a of SARS-CoV forms an ion channel: experiments and molecular dynamics simulations". Biochimica et Biophysica Acta (BBA) - Biomembranes.

"Prediction of the material with highest known melting point from ab initio molecular dynamics calculations". Phys. Rev. B. 92 (2): 020104(R). Bibcode:2015PhRvB

Rosengren, Anders; Duin, Adri; Johansson, Börje (January 1, 2010). "Molecular dynamics simulation of zirconia melting". Open Physics. 8 (5): 789. Bibcode:2010CEJPh

Equation Coefficients for Novichok Agents (A230, A232, and A234) via Molecular Dynamics Simulations". Physchem. 3 (2): 244–258. doi:10.3390/physchem3020017

Jaramillo-Botero, Andres (January 6, 1998). "Molecular Mechanics and Molecular Dynamics Analysis of Drexler-Merkle Gears and Neon Pump". Nanotechnology. 9

Burton, S. D.; Rosso, K. M.; Hu, J. (2009). "Combined 6,7Li NMR and Molecular Dynamics Study of Li Diffusion in Li2TiO3". Journal of Physical Chemistry.

time-domain coherent nonlinear spectroscopy in the study of condensed phase molecular dynamics". "Keith Nelson". mit.edu. Retrieved April 30, 2017. "Keith Nelson"

Early-Stage Quantum Dot Growth Mechanisms with High-Temperature Ab Initio Molecular Dynamics", The Journal of Physical Chemistry C 120(4), 2472–2483 (2016). Transfection

electronic structure calculations and the ReaxFF force field for classical molecular dynamics simulations. He is a member of the International Academy of Quantum

between two prokaryotic potassium channels (KirBac1.1 and KcsA) in a molecular dynamics (MD) simulation study". Biophys. Chem. 120 (1): 1–9. doi:10.1016/j

original on 24 March 2014. Retrieved 22 March 2014. "Experimental molecular dynamics studies of water structuring by sugars". Archived from the original

Studies of Dendrotoxin and Its Homologues Using Molecular Mechanics and Molecular Dynamics Techniques. Journal of Medicinal Chemistry. 39:2141-2155 Imredy JP

combination of OM2 and MRCI is an important tool for excited state molecular dynamics. Tight-binding methods, e.g. a large family of methods known as DFTB

Cho WJ, Chen X, Jena BP (July 2012). "Neuronal porosome proteome: Molecular dynamics and architecture". Journal of Proteomics. 75 (13): 3952–62. doi:10

PMID 24299270. Jorge, Miguel; Cordeiro, M. Natália D. S. (2008-02-01). "Molecular Dynamics Study of the Interface between Water and 2-Nitrophenyl Octyl Ether"

Brkić, Hrvoje Insight of the iron binding and transport in Dke1 - A Molecular Dynamics Study. // Croatica chemica acta, 88 (2015) Vrselja, Zvonimir; Brkić