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Biophysical Chemistry|October 9, 2020
Using quantum chemistry to estimate chemical shifts in biomoleculesDavid A CaseJournal of Chemical Information and Modeling|September 11, 2018
GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New FeaturesTai-Sung Lee, David S Cerutti, Dan Mermelstein, et al.Journal of Computational Chemistry|December 4, 2003
Converging free energy estimates: MM-PB(GB)SA studies on the protein-protein complex Ras-RafHolger Gohlke, David A CaseJournal of Biomolecular NMR|June 15, 2007
Vibrational averaging of chemical shift anisotropies in model peptidesSishi Tang, David A CaseJournal of Chemical Theory and Computation|November 2, 2011
Evaluation of DNA Force Fields in Implicit SolvationThomas Gaillard, David A CaseJournal of Computational Chemistry|March 17, 2006
A comparison of quantum chemical models for calculating NMR shielding parameters in peptides: mixed basis set and ONIOM methods combined with a complete basis set extrapolationSeongho Moon, David A CaseJournal of Biomolecular NMR|April 26, 2007
A new model for chemical shifts of amide hydrogens in proteinsSeongho Moon, David A CaseBiopolymers|December 23, 2011
Sucrose in aqueous solution revisited, Part 1: molecular dynamics simulations and direct and indirect dipolar coupling analysisJunchao Xia, David A CaseJournal of Biomolecular NMR|August 26, 2011
Calculation of chemical shift anisotropy in proteinsSishi Tang, David A CasePageof 21