Efficiently explore the energy landscape of proteins in molecular dynamics simulations by amplifying collective motions

Molecular dynamics with coupling to an external bath

1984 • 27,984 citations

Possible generalization of Boltzmann-Gibbs statistics

1988 • 8,734 citations

Essential dynamics of proteins

1993 • 3,179 citations

Anisotropy of Fluctuation Dynamics of Proteins with an Elastic Network Model

2001 • 1,593 citations

The GROMOS Biomolecular Simulation Program Package

1999 • 1,436 citations

Large-amplitude nonlinear motions in proteins

1992 • 782 citations

Predicting slow structural transitions in macromolecular systems: Conformational flooding

1995 • 658 citations

Local elevation: A method for improving the searching properties of molecular dynamics simulation

1994 • 548 citations

Locally accessible conformations of proteins: Multiple molecular dynamics simulations of crambin

1998 • 455 citations

Principal Component Analysis and Long Time Protein Dynamics

1996 • 398 citations

Multicanonical Ensemble Generated by Molecular Dynamics Simulation for Enhanced Conformational Sampling of Peptides

1997 • 394 citations

Multidimensional adaptive umbrella sampling: Applications to main chain and side chain peptide conformations

1997 • 320 citations

An Efficient Method for Sampling the Essential Subspace of Proteins

1996 • 301 citations

A dynamic model for the allosteric mechanism of GroEL 1 1Edited by A. Fersht

2000 • 242 citations

Molecular dynamics simulations of the unfolding of an .alpha.-helical analog of ribonuclease A S-peptide in water

1991 • 217 citations

Probability Distributions for Complex Systems: Adaptive Umbrella Sampling of the Potential Energy

1998 • 185 citations

Domain motions in bacteriophage T4 lysozyme: A comparison between molecular dynamics and crystallographic data

1998 • 181 citations

The early stage of folding of villin headpiece subdomain observed in a 200-nanosecond fully solvated molecular dynamics simulation

1998 • 162 citations

An atomically detailed study of the folding pathways of protein A with the stochastic difference equation

2002 • 122 citations

Long timescale simulations

2000 • 109 citations

Long Time Dynamics of Complex Systems

2002 • 108 citations

An extended sampling of the configurational space of HPr fromE. coli

1996 • 84 citations

Towards an Exhaustive Sampling of the Configurational Spaces of the Two Forms of the Peptide Hormone Guanylin

1996 • 67 citations

Protein dynamics simulations from nanoseconds to microseconds

1999 • 61 citations

Parametrization of a Generalized Born/Solvent-Accessible Surface Area Model and Applications to the Simulation of Protein Dynamics

2002 • 59 citations

A theorem on amplitudes of thermal atomic fluctuations in large molecules assuming specific conformations calculated by normal mode analysis

1990 • 58 citations

Solution Structure Determination and Mutational Analysis of the Papillomavirus E6 Interacting Peptide of E6AP^,

2001 • 53 citations

Protein flexibility in solution and in crystals

1999 • 45 citations

Fragment Reconstitution of a Small Protein: Folding Energetics of the Reconstituted Immunoglobulin Binding Domain B1 of Streptococcal Protein G

1999 • 41 citations

Folding of a 16-residue helical peptide using molecular dynamics simulation with Tsallis effective potential

1999 • 36 citations

Adaptive umbrella sampling of the potential energy: modified updating procedure of the umbrella potential and application to peptide folding

1999 • 16 citations

Efficiency of the multicanonical simulation method as applied to peptides of increasing size: The heptapeptide deltorphin

2002 • 15 citations