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Journal of Computational Chemistry|December 4, 2019
PepPro: A Nonredundant Structure Data Set for Benchmarking Peptide-Protein Computational DockingXianjin Xu, Xiaoqin ZouJournal of Computational Chemistry|September 23, 2020
Influence of back donation effects on the structure of ZnO nanoclustersLavrenty G Gutsev, Sergey M Aldoshin, Gennady L GutsevJournal of Computational Chemistry|September 24, 2020
MOCASSIN: Metropolis and kinetic Monte Carlo for solid electrolytesSebastian Eisele, Steffen GrieshammerJournal of Computational Chemistry|September 25, 2020
General recurrence-relation generation scheme for molecular integral evaluationBin GaoJournal of Computational Chemistry|January 11, 2021
Introducing Pep McConst-A user-friendly peptide modeler for biophysical applicationsFabian Schuhmann, Vasili Korol, Ilia A Solov'yovJournal of Computational Chemistry|January 12, 2021
A computational method to simulate global conformational changes of proteins induced by cosolventShoichi Tanimoto, Koichi Tamura, Shigehiko Hayashi, et al.Journal of Computational Chemistry|December 28, 2020
Comment on "Exploring nature and predicting strength of hydrogen bonds: A correlation analysis between atoms-in-molecules descriptors, binding energies, and energy components of symmetry-adapted perturbation theory"Sadisha Nanayakkara, Yunwen Tao, Elfi KrakaJournal of Computational Chemistry|December 21, 2020
A diagonalization-free optimization algorithm for solving Kohn-Sham equations of closed-shell moleculesMartin Mrovec, J A BergerJournal of Computational Chemistry|December 22, 2020
Ab initio effective one-electron potential operators: Applications for charge-transfer energy in effective fragment potentialsBartosz Błasiak, Joanna D Bednarska, Marta Chołuj, et al.Journal of Computational Chemistry|December 11, 2020
Protein secondary structure motifs: A kinematic constructionMosavverul Hassan, Evangelos A CoutsiasPageof 593