Sampling of conformation space in torsion angle dynamics calculations

DOI10.1016/S0010-4655(01)00204-1zbMath0981.92007MaRDI QIDQ5944554

Peter Güntert, Kurt Wüthrich

Publication date: 26 March 2002

Published in: Computer Physics Communications (Search for Journal in Brave)

zbMATH Keywords

angular momentumconformation spaceconformational samplingmolecular dynamics simulationNMR structure calculationpolypeptidesprotein structuretorsion angle dynamics

Mathematics Subject Classification ID

Biochemistry, molecular biology (92C40) Biophysics (92C05) Computational methods for problems pertaining to biology (92-08)

Uses Software

• DYANA

Cites Work

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• Derivation and testing of explicit equations of motion for polymers described by internal coordinates
• Compensating mass matrix potential for constrained molecular dynamics
• The GROMOS96 benchmarks for molecular simulation
• Parallel atomistic simulations
• A fast recursive algorithm for molecular dynamics simulation

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