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The Journal of Physical Chemistry. A|February 19, 2019
Exploring Cycloreversion Reaction of Cyclobutane Pyrimidine Dimers Quantum MechanicallyDonglian Huang, Shanfeng Chen, Jingzhi Pu, et al.The Journal of Chemical Physics|August 2, 2023
Bridging semiempirical and ab initio QM/MM potentials by Gaussian process regression and its sparse variants for free energy simulationRyan Snyder, Bryant Kim, Xiaoliang Pan, et al.Molecules (Basel, Switzerland)|October 19, 2018
Mapping Free Energy Pathways for ATP Hydrolysis in the E. coli ABC Transporter HlyB by the String MethodYan Zhou, Pedro Ojeda-May, Mulpuri Nagaraju, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|July 23, 2011
Chemical synthesis, crystal structure and enzymatic evaluation of a dinucleotide spore photoproduct analogue containing a formacetal linkerGengjie Lin, Chun-Hsing Chen, Maren Pink, et al.The Journal of Physical Chemistry. A|October 24, 2007
Multicoefficient Gaussian-3 calculation of the rate constant for the OH + CH4 reaction and its 12C/13C kinetic isotope effect with emphasis on the effects of coordinate system and torsional treatmentBenjamin A Ellingson, Jingzhi Pu, Hai Lin, et al.Journal of the American Chemical Society|March 3, 2005
Temperature dependence of carbon-13 kinetic isotope effects of importance to global climate changeHai Lin, Yan Zhao, Benjamin A Ellingson, et al.Journal of the American Chemical Society|June 15, 2006
Hydride transfer reaction catalyzed by hyperthermophilic dihydrofolate reductase is dominated by quantum mechanical tunneling and is promoted by both inter- and intramonomeric correlated motionsJiayun Pang, Jingzhi Pu, Jiali Gao, et al.Physical Chemistry Chemical Physics : PCCP|September 12, 2019
Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matchingXiaoliang Pan, Pengfei Li, Junming Ho, et al.Journal of Chemical Theory and Computation|November 9, 2023
Free Energy Profile Decomposition Analysis for QM/MM Simulations of Enzymatic ReactionsXiaoliang Pan, Richard Van, Jingzhi Pu, et al.RSC Advances|August 6, 2021
Interligand communication in a metal mediated LL'CT system - a case studySara A Dille, Kyle J Colston, Stephen C Ratvasky, et al.Pageof 5