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Molecular dynamics

Known as: Dynamics, MD, Atomistics 
Molecular dynamics (MD) is a computer simulation method for studying the physical movements of atoms and molecules, and is thus a type of N-body… 
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Related topics

Related topics

50 relations
Analysis of algorithmsAndersen thermostatApplication-specific integrated circuitBerendsen thermostat

Broader (1)

Computational chemistry

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
Highly Cited
2008
Highly Cited
2008
Anton, a special-purpose machine for molecular dynamics simulation
The ability to perform long, accurate molecular dynamics (MD) simulations involving proteins and other biological macro-molecules… 
Highly Cited
2008
Highly Cited
2008
Spectral Phonon Transport Properties of Silicon Based on Molecular Dynamics Simulations and Lattice Dynamics
Although the thermal conductivity of silicon has been studied before, current estimations for the phonon mean free paths have not… 
Highly Cited
2008
Highly Cited
2008
Ab initio and molecular dynamics predictions for electron and phonon transport in bismuth telluride
Phonon and electron transport in ${\mathrm{Bi}}_{2}{\mathrm{Te}}_{3}$ has been investigated using a multiscale approach… 
Highly Cited
2006
Highly Cited
2006
Interfacial thermal resistance between carbon nanotubes: Molecular dynamics simulations and analytical thermal modeling
Interfacial thermal transport between offset parallel (10,10) single-wall carbon nanotubes is investigated by molecular dynamics… 
Highly Cited
2004
Highly Cited
2004
Describing Protein Folding Kinetics by Molecular Dynamics Simulations. 1. Theory
A rigorous formalism for the extraction of state-to-state transition functions from a Boltzmann-weighted ensemble of… 
Highly Cited
2002
Highly Cited
2002
Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born–Oppenheimer dynamics
In a recently developed approach to ab initio molecular dynamics (ADMP), we used an extended Lagrangian to propagate the density… 
Highly Cited
1999
Highly Cited
1999
DYNAMICS OF OXIDATION OF ALUMINUM NANOCLUSTERS USING VARIABLE CHARGE MOLECULAR-DYNAMICS SIMULATIONS ON PARALLEL COMPUTERS
Oxidation of aluminum nanoclusters is investigated with a parallel molecular-dynamics approach based on dynamic charge transfer… 
Highly Cited
1999
Highly Cited
1999
Molecular dynamics of pyrazine after excitation to the S2 electronic state using a realistic 24-mode model Hamiltonian
The molecular dynamics of pyrazine after excitation to the S2 electronic state is investigated using the S2 absorption spectrum… 
Highly Cited
1997
Highly Cited
1997
INVESTIGATION OF THE TEMPERATURE DEPENDENCE OF DIELECTRIC RELAXATION IN LIQUID WATER BY THZ REFLECTION SPECTROSCOPY AND MOLECULAR DYNAMICS SIMULATION
We report measurements of the real and imaginary part of the dielectric constant of liquid water in the far-infrared region from… 
Highly Cited
1997
Highly Cited
1997
Calibration and Testing of a Water Model for Simulation of the Molecular Dynamics of Proteins and Nucleic Acids in Solution
The objective of this work is to obtain a water model for simulations of biological macromolecules in solution. A pragmatic… 
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