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Journal of Chemical Information and Modeling|January 18, 2026
Restraint Quality, Not Quantity, Predicts Peptide-Protein Docking OutcomesMiriam Gulman, Jordan Chill, Dan Thomas MajorJournal of the American Chemical Society|June 5, 2009
Catalyzing racemizations in the absence of a cofactor: the reaction mechanism in proline racemaseAmir Rubinstein, Dan Thomas MajorBiochemistry|April 17, 2010
Understanding catalytic specificity in alanine racemase from quantum mechanical and molecular mechanical simulations of the arginine 219 mutantAmir Rubinstein, Dan Thomas MajorBiochemistry|December 11, 2014
Understanding the reaction mechanism and intermediate stabilization in mammalian serine racemase using multiscale quantum-classical simulationsNeta Nitoker, Dan Thomas MajorJournal of Molecular Graphics & Modelling|June 7, 2005
Implementation of the bisection sampling method in path integral simulationsDan Thomas Major, Jiali GaoJournal of the American Chemical Society|April 17, 2010
Challenges posed to bornyl diphosphate synthase: diverging reaction mechanisms in monoterpenesMichal Weitman, Dan Thomas MajorInorganic Chemistry|March 25, 2016
Electronic Structure and Bonding in Co-Based Single and Mixed Valence Oxides: A Quantum Chemical PerspectiveVijay Singh, Dan Thomas MajorJournal of the American Chemical Society|December 15, 2006
A combined quantum mechanical and molecular mechanical study of the reaction mechanism and alpha-amino acidity in alanine racemaseDan Thomas Major, Jiali GaoJournal of Chemical Theory and Computation|December 3, 2015
An Integrated Path Integral and Free-Energy Perturbation-Umbrella Sampling Method for Computing Kinetic Isotope Effects of Chemical Reactions in Solution and in EnzymesDan Thomas Major, Jiali GaoJournal of the American Chemical Society|October 30, 2012
Electrostatically guided dynamics--the root of fidelity in a promiscuous terpene synthase?Dan Thomas Major, Michal WeitmanPageof 8