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… (More)
Wikipedia

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
Highly Cited
2009
Highly Cited
2009
Adequate initial configurations for molecular dynamics simulations consist of arrangements of molecules distributed in space in… (More)
  • figure 1
  • figure 2
  • table 1
Is this relevant?
Highly Cited
2008
Highly Cited
2008
Graphics processing units (GPUs), originally developed for rendering real-time effects in computer games, now provide… (More)
  • figure 1
  • figure 2
  • figure 3
  • figure 4
  • figure 5
Is this relevant?
Highly Cited
2006
Highly Cited
2006
Although molecular dynamics (MD) simulations of biomolecular systems often run for days to months, many events of great… (More)
  • figure 1
  • figure 2
  • figure 3
  • figure 4
  • table 1
Is this relevant?
Highly Cited
2003
Highly Cited
2003
An algorithm, called RATTLE, for integrating the equations of motion in molecular dynamics calculations for molecular models with… (More)
Is this relevant?
Highly Cited
1999
Highly Cited
1999
Modularly invariant equations of motion are derived that generate the isothermal-isobaric ensemble as their phase space averages… (More)
  • figure 1
  • figure 2
  • table I
  • figure 3
  • figure 4
Is this relevant?
Highly Cited
1995
Highly Cited
1995
Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of… (More)
  • figure 3
  • figure 4
  • figure 6
  • figure 7
  • figure 9
Is this relevant?
Highly Cited
1995
Highly Cited
1995
A parallel message-passing implementation of a molecular dynamics (MD) program that is useful for bio(macro)molecules in aqueous… (More)
  • figure 1
  • table 1
  • figure 2
  • table 2
  • figure 3
Is this relevant?
Highly Cited
1992
Highly Cited
1992
The Trotter factorization of the Liouville propagator is used to generate new reversible molecular dynamics integrators. This… (More)
  • figure 1
  • figure 2
  • figure 3
  • figure 4
  • figure 5
Is this relevant?
Highly Cited
1984
Highly Cited
1984
Articles you may be interested in Dynamics of a two-level system coupled to a bath of spins Hybrid quantum/classical molecular… (More)
  • figure I
  • figure 2
  • table I
  • figure 3
Is this relevant?
Highly Cited
1977
Highly Cited
1977
A numerical algorithm integrating the 3N Cartesian equations of motion of a system of N points subject to holonomic constraints… (More)
Is this relevant?