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Journal of Chemical Information and Modeling|January 4, 2023
Active Learning Guided Drug Design Lead Optimization Based on Relative Binding Free Energy ModelingFilipp Gusev, Evgeny Gutkin, Maria G Kurnikova, et al.Nature Reviews. Drug Discovery|December 8, 2023
Integrating QSAR modelling and deep learning in drug discovery: the emergence of deep QSARAlexander Tropsha, Olexandr Isayev, Alexandre Varnek, et al.The Journal of Physical Chemistry. B|August 15, 2022
Temperature Effects in Flexible Adsorption Processes for Amorphous Microporous PolymersWesley J Morgan, Dylan M Anstine, Coray M ColinaThe Journal of Physical Chemistry. A|April 20, 2011
Effect of solvation on the vertical ionization energy of thymine: from microhydration to bulkDebashree Ghosh, Olexandr Isayev, Lyudmila V Slipchenko, et al.Physical Chemistry Chemical Physics : PCCP|April 1, 2010
Hydration of nucleic acid bases: a Car-Parrinello molecular dynamics approachAl'ona Furmanchuk, Olexandr Isayev, Oleg V Shishkin, et al.Journal of Chemical Theory and Computation|October 1, 2024
ANI/EFP: Modeling Long-Range Interactions in ANI Neural Network with Effective Fragment PotentialsShahed Haghiri, Claudia Viquez Rojas, Sriram Bhat, et al.Journal of Computational Chemistry|May 5, 2011
Toward robust computational electrochemical predicting the environmental fate of organic pollutantsLiudmila Sviatenko, Olexandr Isayev, Leonid Gorb, et al.Chemical Science|June 24, 2026
Exploring celecoxib polymorph landscape using AIMNet2 machine learning interatomic potentialPeikun Zheng, Yuriy A Abramov, Changquan Calvin Sun, et al.The Journal of Physical Chemistry Letters|April 13, 2022
Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven MethodsPeikun Zheng, Wudi Yang, Wei Wu, et al.The Journal of Physical Chemistry. B|March 29, 2007
Are isolated nucleic acid bases really planar? A Car-Parrinello molecular dynamics studyOlexandr Isayev, Al'ona Furmanchuk, Oleg V Shishkin, et al.Pageof 10