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Application of torsion angle molecular dynamics for efficient sampling of protein conformations.

, , and . J. Comput. Chem., 26 (15): 1565-1578 (2005)

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Deprotonation by Dehydration: The Origin of Ammonium Sensing in the AmtB Channel., and . PLoS Comput. Biol., (2007)Application of torsion angle molecular dynamics for efficient sampling of protein conformations., , and . J. Comput. Chem., 26 (15): 1565-1578 (2005)Studying Protein Folding on the Grid: Experiences Using CHARMM on NPACI Resources under Legion., , , , , , and . HPDC, page 14-21. IEEE Computer Society, (2001)De novo modeling of GPCR class A structures.. IPDPS, page 1. IEEE, (2009)Efficient in silico exploration of RNA interhelical conformations using Euler angles and WExplore, , , and . Nucleic Acids Research, (2014)Investigating Polypharmacology through Targeting Known Human Neutrophil Elastase Inhibitors to Proteinase 3., , , , , , , , and . J. Chem. Inf. Model., 64 (3): 621-626 (2024)New analytic approximation to the standard molecular volume definition and its application to generalized Born calculations., , , and . J. Comput. Chem., 24 (11): 1348-1356 (2003)Extending the treatment of backbone energetics in protein force fields: Limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations, , and . J. Comput. Chem., 25 (11): 1400--1415 (2004)Implementation of a Data Parallel, Logical Domain Decomposition Method for Interparticle Interactions in Molecular Dynamics of Structured Molecular Fluids., and . J. Comput. Chem., 15 (1): 44-53 (1994)Molecular Simulations On Supercomputers., , and . Int. J. High Perform. Comput. Appl., 5 (4): 98-112 (1991)