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Journal of Computational Chemistry|August 21, 2023
Water/organic liquid interface properties with amine, carboxyl, thiol, and methyl terminal groups as seen from MD simulationsM Ilk Capar, A Cetin, A V ZakharovJournal of Computational Chemistry|June 26, 2023
Exploring the inhibition mechanism of SARS-CoV-2 main protease by ebselen: A molecular docking, molecular dynamics simulation and DFT approachWanli You, Yuandao ChenJournal of Computational Chemistry|June 27, 2023
Computational NMR spectroscopy of 205 TlGiacomo SaielliJournal of Computational Chemistry|June 23, 2023
Comparing the influence of explicit and implicit solvation models on site-specific thermodynamic stability of proteinsMyung Keun Cho, Song-Ho Chong, Sihyun Ham, et al.Journal of Computational Chemistry|October 13, 2023
Bridging Eulerian and Lagrangian Poisson-Boltzmann solvers by ESESSheik Ahmed Ullah, Xin Yang, Ben Jones, et al.Journal of Computational Chemistry|October 4, 2023
Hydrogen bond energy estimation (H-BEE) in large molecular clusters: A Python program for quantum chemical investigationsMini Bharati Ahirwar, Subodh S Khire, Shridhar R Gadre, et al.Journal of Computational Chemistry|October 5, 2023
Insights into the mechanism of [3+2] cycloaddition reactions between N-benzyl fluoro nitrone and maleimides, its selectivity and solvent effectsRachid Boutiddar, Khalid Abbiche, Moulay Driss Mellaoui, et al.Journal of Computational Chemistry|September 29, 2023
Implementation of machine learning protocols to predict the hydrolysis reaction properties of organophosphorus substrates using descriptors of electron density topologyVlada V Petrova, Anton V Domnin, Yuri B Porozov, et al.Journal of Computational Chemistry|September 15, 2023
Correcting charge distribution in reduced Li-molecule pair for computational screening of battery solventsM A OrekhovJournal of Computational Chemistry|October 3, 2023
Microsecond dynamics of H10N7 influenza neuraminidase reveals the plasticity of loop regions and drug resistance due to the R292K mutationMd Fulbabu Sk, Sunanda Samanta, Sayan Poddar, et al.Pageof 598