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Journal of Chemical Information and Modeling|March 24, 2026
MXtalTools: A Toolkit for Machine Learning on Molecular CrystalsMichael Kilgour, Mark E Tuckerman, Jutta RogalThe Journal of Chemical Physics|March 17, 2018
An open-chain imaginary-time path-integral sampling approach to the calculation of approximate symmetrized quantum time correlation functionsJoseph R Cendagorta, Zlatko Bačić, Mark E TuckermanProceedings of the National Academy of Sciences of the United States of America|March 5, 2015
Locating landmarks on high-dimensional free energy surfacesMing Chen, Tang-Qing Yu, Mark E TuckermanJournal of Chemical Theory and Computation|March 5, 2019
Combining Iteration-Free Polarization with Large Time Step Stochastic-Isokinetic IntegrationAlex Albaugh, Mark E Tuckerman, Teresa Head-GordonThe Journal of Physical Chemistry. B|July 21, 2006
Mapping the backbone dihedral free-energy surfaces in small peptides in solution using adiabatic free-energy dynamicsLula Rosso, Jerry B Abrams, Mark E TuckermanPhysical Review Letters|September 1, 2018
Unusual Proton Transfer Kinetics in Water at the Temperature of Maximum DensityEmilia V Silletta, Mark E Tuckerman, Alexej JerschowThe Journal of Chemical Physics|September 1, 2006
Efficient and precise solvation free energies via alchemical adiabatic molecular dynamicsJerry B Abrams, Lula Rosso, Mark E TuckermanBiochemistry|February 5, 2003
Molecular dynamics study of the connection between flap closing and binding of fullerene-based inhibitors of the HIV-1 proteaseZhongwei Zhu, David I Schuster, Mark E TuckermanThe Journal of Chemical Physics|July 19, 2012
Heating and flooding: a unified approach for rapid generation of free energy surfacesMing Chen, Michel A Cuendet, Mark E TuckermanThe Journal of Chemical Physics|May 20, 2009
A comparative study of the centroid and ring-polymer molecular dynamics methods for approximating quantum time correlation functions from path integralsAlejandro Pérez, Mark E Tuckerman, Martin H MüserPageof 11