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Journal of Computational Chemistry|September 2, 2022
Predicting antibiotic resistance in complex protein targets using alchemical free energy methodsAlice E Brankin, Philip W FowlerJournal of Computational Chemistry|November 30, 2021
Computer-aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl4 solutionSergey A Katsyuba, Tatiana P Gerasimova, Sebastian Spicher, et al.Journal of Computational Chemistry|December 28, 2021
Analysis of changes of cavity volumes in predefined directions of protein motions and cavity flexibilityGerman P Barletta, Matias Barletta, Tadeo E Saldaño, et al.Journal of Computational Chemistry|December 28, 2021
A tiny charge-scaling in the OPLS-AA + L-OPLS force field delivers the realistic dynamics and structure of liquid primary alcoholsXuan Zhang, Yongtao Wang, Jia Yao, et al.Journal of Computational Chemistry|January 13, 2022
Reliability of computed molecular structuresYi-Liang Zhang, Fu-Li Wang, Ai-Min RenJournal of Computational Chemistry|February 16, 2021
A computational study of the reaction mechanism involved in the fast cleavage of an unconstrained amide bond assisted by an amine intramolecular nucleophilic attackSebastián Adolfo Cuesta, Luis Rincón, F Javier Torres, et al.Journal of Computational Chemistry|February 5, 2021
Chalcogen bonds: Hierarchical ab initio benchmark and density functional theory performance studyLucas de Azevedo Santos, Teodorico C Ramalho, Trevor A Hamlin, et al.Journal of Computational Chemistry|February 8, 2021
iSPECTRON: A simulation interface for linear and nonlinear spectra with ab-initio quantum chemistry softwareFrancesco Segatta, Artur Nenov, Daniel R Nascimento, et al.Journal of Computational Chemistry|April 30, 2014
Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potentialChérif F MattaJournal of Computational Chemistry|April 29, 2014
Moving of fullerene between potential wells in the external icosahedral shellOlga E Glukhova, Anna S Kolesnikova, Michael M Slepchenkov, et al.Pageof 594