Skip to search formSkip to main contentSkip to account menu

Molecular Dynamics

Known as: Dynamics, Molecular, Dynamic, Molecular, Molecular Dynamic 
The science of simulating the motions of a system of particles. (Karplus and Petsko)
National Institutes of Health

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
Review
2013
Review
2013
We describe PTRAJ and its successor CPPTRAJ, two complementary, portable, and freely available computer programs for the analysis… 
Highly Cited
2004
Highly Cited
2004
Computational studies of proteins based on empirical force fields represent a powerful tool to obtain structure–function… 
Highly Cited
1998
Highly Cited
1998
New protein parameters are reported for the all-atom empirical energy function in the CHARMM program. The parameter evaluation… 
Highly Cited
1996
Highly Cited
1996
Review
1993
Review
1993
  • Kresse, Hafner
  • Physical review. B, Condensed matter
  • 1993
  • Corpus ID: 12788520
Highly Cited
1993
Highly Cited
1993
  • Kresse, Hafner
  • Physical review. B, Condensed matter
  • 1993
  • Corpus ID: 22093607
We show that quantum-mechanical molecular-dynamics simulations in a finite-temperature local-density approximation based on the… 
Highly Cited
1990
Highly Cited
1990
A method is proposed for carrying out molecular dynamics simulations of processes that involve electronic transitions. The time… 
Highly Cited
1987
Highly Cited
1987
Molecular dynamics was used to refine macromolecular structures by incorporating the difference between the observed… 
Highly Cited
1985
Highly Cited
1985
We present a unified scheme that, by combining molecular dynamics and density-functional theory, profoundly extends the range of… 
Highly Cited
1980
Highly Cited
1980
In the molecular dynamics simulation method for fluids, the equations of motion for a collection of particles in a fixed volume…