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Proteins|January 26, 2012
Conformational selection through electrostatics: Free energy simulations of GTP and GDP binding to archaeal initiation factor 2Priyadarshi Satpati, Thomas SimonsonCurrent Opinion in Structural Biology|August 30, 2021
How much can physics do for protein design?Eleni Michael, Thomas SimonsonProtein Science : a Publication of the Protein Society|March 19, 2024
Classifying protein kinase conformations with machine learningIvan Reveguk, Thomas SimonsonJournal 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 39