Essential spaces defined by NMR structure ensembles and molecular dynamics simulation show significant overlap

Molecular dynamics with coupling to an external bath

1984 • 27,984 citations

Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

1993 • 26,634 citations

Dictionary of protein secondary structure: Pattern recognition of hydrogen‐bonded and geometrical features

1983 • 14,802 citations

<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations

1983 • 14,615 citations

MOLSCRIPT: a program to produce both detailed and schematic plots of protein structures

1991 • 14,222 citations

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

1995 • 12,826 citations

X-PLOR Version 3.1: A System for X-ray Crystallography and NMR

1992 • 3,488 citations

WHAT IF: A molecular modeling and drug design program

1990 • 3,484 citations

Stereochemistry of polypeptide chain configurations

1963 • 3,351 citations

Essential dynamics of proteins

1993 • 3,179 citations

Algorithms for macromolecular dynamics and constraint dynamics

1977 • 1,704 citations

Collective motions in proteins: A covariance analysis of atomic fluctuations in molecular dynamics and normal mode simulations

1991 • 929 citations

Electrostatics and diffusion of molecules in solution: simulations with the University of Houston Brownian Dynamics program

1995 • 807 citations

Determination of three‐dimensional structures of proteins from interproton distance data by hybrid distance geometry‐dynamical simulated annealing calculations

1988 • 775 citations

Determination of three-dimensional structures of proteins by simulated annealing with interproton distance restraints. Application to crambin, potato carboxypeptidase inhibitor and barley serine proteinase inhibitor 2

1988 • 537 citations

Automated NOESY interpretation with ambiguous distance restraints: the refined NMR solution structure of the pleckstrin homology domain from β-spectrin 1 1Edited by P. E. Wright

1997 • 427 citations

Calculation of Protein Structures with Ambiguous Distance Restraints. Automated Assignment of Ambiguous NOE Crosspeaks and Disulphide Connectivities

1995 • 352 citations

A calculation strategy for the structure determination of symmetric demers by ¹H NMR

1993 • 313 citations

Structure of the binding site for inositol phosphates in a PH domain.

1995 • 281 citations

Time-averaged nuclear overhauser effect distance restraints applied to tendamistat

1990 • 279 citations

Time-dependent distance restraints in molecular dynamics simulations

1989 • 263 citations

The effects of truncating long‐range forces on protein dynamics

1989 • 243 citations

Structure of the pleckstrin homology domain from β-spectrin

1994 • 233 citations

A comparison of techniques for calculating protein essential dynamics

1997 • 174 citations

Conformational Variability of Solution Nucelar Magnetic Resonance Structures

1995 • 117 citations

Access of ligands to cavities within the core of a protein is rapid

1996 • 105 citations

The consistency of large concerted motions in proteins in molecular dynamics simulations

1996 • 91 citations

Computational Aspects of the Study of Biological Macromolecules by Nuclear Magnetic Resonance Spectroscopy

1991 • 90 citations

Bending of the calmodulin central helix: A theoretical study

1996 • 74 citations

A Model of the Complex between Single-stranded DNA and the Single-stranded DNA Binding Protein Encoded by Gene V of Filamentous Bacteriophage M13

1994 • 73 citations

Structure determination of a DNA octamer in solution by NMR spectroscopy. Effect of fast local motions

1991 • 65 citations

Sampling Properties of Simulated Annealing and Distance Geometry

1991 • 60 citations

The essential dynamics of Cu, Zn superoxide dismutase: suggestion of intersubunit communication

1997 • 49 citations

A comparison of structural and dynamic properties of different simulation methods applied to SH3

1996 • 46 citations

Extensive distance geometry calculations with different NOE calibrations: New criteria for structure selection applied to Sandostatin and BPTI

1993 • 42 citations

Solution structure of the single-stranded DNA binding protein of the filamentous Pseudomonas phage Pf3: similarity to other proteins binding to single-stranded nucleic acids.

1995 • 37 citations

Limits of NMR structure determination using variable target function calculations: ribonuclease T 1 , a case study 1 1Edited by P. E. Wright

1997 • 33 citations

Engineering protein mechanics: inhibition of concerted motions of the cellular retinol binding protein by site-directed mutagenesis

1997 • 33 citations

Conformational sampling by NMR solution structures calculated with the program DIANA evaluated by comparison with long-time molecular dynamics calculations in explicit water

1996 • 27 citations

Refined Structure, DNA Binding Studies, and Dynamics of the Bacteriophage Pf3 Encoded Single-Stranded DNA Binding Protein^,

1997 • 23 citations

Structure from NMR and molecular dynamics: Distance restraining inhibits motion in the essential subspace

1995 • 18 citations