VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten

Journal of Molecular Graphics

EngineeringVisual Molecular DynamicsMolecular BiologyComputational ChemistryMolecular Dynamics +3

NMRPipe: A multidimensional spectral processing system based on UNIX pipes

Frank Delaglio, Stephan Grzesiek, Geerten W. Vuister, +3

Journal of Biomolecular NMR

Unix PipesStream ProcessingEngineeringData ScienceMultidimensional Signal Processing +11

Crystallography & NMR System: A New Software Suite for Macromolecular Structure Determination

Axel T. Brünger, Paul D. Adams, G. Marius Clore, +11

Acta Crystallographica Section D Biological Crystallography

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

Bernard R. Brooks, Robert E. Bruccoleri, Barry D. Olafson, +3

Journal of Computational Chemistry

EngineeringMolecular BiologyEmpirical Energy FunctionComputational ChemistryEnergy Minimization +19

The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

William L. Jorgensen, Julian Tirado‐Rives

Journal of the American Chemical Society

EngineeringPotential FunctionsProtein AssemblyAltmetric Attention ScorePeptide Science +15

A new force field for molecular mechanical simulation of nucleic acids and proteins

Scott J. Weiner, Peter A. Kollman, David A. Case, +5

Journal of the American Chemical Society

EngineeringAltmetric Attention ScoreMolecular BiologyMolecular DynamicsMolecular Mechanical Simulation +19

Free R value: a novel statistical quantity for assessing the accuracy of crystal structures

Axel T. Brünger

Nature

Materials ScienceCrystal StructureEngineeringFree R ValueBiophysics +12

Crystallographic <i>R</i> Factor Refinement by Molecular Dynamics

Axel T. Brünger, John Kuriyan, Martin Karplus

Science

Total EnergyCrystal StructureEngineeringProtein FoldingMacromolecular Machine +12

Empirical correlation between protein backbone conformation and C.alpha. and C.beta. 13C nuclear magnetic resonance chemical shifts

Silvia Spera, Ad Bax

Journal of the American Chemical Society

Protein Backbone ConformationBiomolecular Structure PredictionAltmetric Attention ScoreMolecular BiologyEmpirical Correlation +16

Pseudo-structures for the 20 common amino acids for use in studies of protein conformations by measurements of intramolecular proton-proton distance constraints with nuclear magnetic resonance

Kurt Wüthrich, Martin Billeter, Werner Braun

Journal of Molecular Biology

BiochemistryProtein ConformationsProtein FoldingNatural SciencesBiomolecular Structure Prediction +8