# Molecular dynamics

## Papers overview

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Highly Cited

2009

Highly Cited

2009

- Journal of Computational Chemistry
- 2009

Adequate initial configurations for molecular dynamics simulations consist of arrangements of molecules distributed in space in… (More)

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2008

Highly Cited

2008

- J. Comput. Physics
- 2008

Graphics processing units (GPUs), originally developed for rendering real-time effects in computer games, now provide… (More)

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Highly Cited

2006

Highly Cited

2006

- ACM/IEEE SC Conference (SC'06)
- 2006

Although molecular dynamics (MD) simulations of biomolecular systems often run for days to months, many events of great… (More)

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Highly Cited

2003

Highly Cited

2003

- 2003

An algorithm, called RATTLE, for integrating the equations of motion in molecular dynamics calculations for molecular models with… (More)

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Highly Cited

1999

Highly Cited

1999

- 1999

Modularly invariant equations of motion are derived that generate the isothermal-isobaric ensemble as their phase space averages… (More)

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Highly Cited

1995

Highly Cited

1995

- 1995

Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of… (More)

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Highly Cited

1995

Highly Cited

1995

- 1995

A parallel message-passing implementation of a molecular dynamics (MD) program that is useful for bio(macro)molecules in aqueous… (More)

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Highly Cited

1992

Highly Cited

1992

- 1992

The Trotter factorization of the Liouville propagator is used to generate new reversible molecular dynamics integrators. This… (More)

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Highly Cited

1984

Highly Cited

1984

- 1984

Articles you may be interested in Dynamics of a two-level system coupled to a bath of spins Hybrid quantum/classical molecular… (More)

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Highly Cited

1977

Highly Cited

1977

- 1977

A numerical algorithm integrating the 3N Cartesian equations of motion of a system of N points subject to holonomic constraints… (More)

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