Long Time Dynamics of Complex Systems

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

1977 • 19,896 citations

Pathways to a Protein Folding Intermediate Observed in a 1-Microsecond Simulation in Aqueous Solution

1998 • 1,336 citations

Autoionization in Liquid Water

2001 • 764 citations

A Physical Map of 30,000 Human Genes

1998 • 723 citations

Photoinduction of Fast, Reversible Translational Motion in a Hydrogen-Bonded Molecular Shuttle

2001 • 658 citations

A method for determining reaction paths in large molecules: Application to myoglobin

1987 • 410 citations

Biosynthetic origin of the carbon skeleton and oxygen atoms of nargenicin A1

1984 • 263 citations

Calculation of classical trajectories with a very large time step: Formalism and numerical examples

1996 • 207 citations

Folding simulations of a three-stranded antiparallel β-sheet peptide

2000 • 175 citations

MOIL: A program for simulations of macromolecules

1995 • 158 citations

Multigrid methods for classical molecular dynamics simulations of biomolecules

2001 • 143 citations

Stochastic Path Approach to Compute Atomically Detailed Trajectories: Application to the Folding of C Peptide

1999 • 103 citations

The Electronic Adiabatic-Diabatic Transformation Matrix: A Theoretical and Numerical Study of a Three-State System

1999 • 86 citations

Kinetics of cytochrome C folding: Atomically detailed simulations

2003 • 62 citations

Parallel computations of molecular dynamics trajectories using the stochastic path approach

2000 • 38 citations

Computational challenges in simulating large DNA over long times

2000 • 34 citations

Application of the locally enhanced sampling (LES) and a mean field with a binary collision correction (cLES) to the simulation of argon diffusion and nitric oxide recombination in myoglobin

1994 • 28 citations

Comment on ‘‘Backward Euler and other methods for simulating molecular fluids’’ [J. Chem. Phys. 103, 3718 (1995)]

1995 • 10 citations