Showing results (2881-2890 of 5,977) with videos related to
Sort By:
Pageof 598
Journal of Computational Chemistry|September 2, 2024
Enhancing protein-ligand binding affinity prediction through sequential fusion of graph and convolutional neural networksYimin Yang, Ruiqin Zhang, Zijing LinJournal of Computational Chemistry|August 30, 2024
How accurate can Kohn-Sham density functional be for both main-group and transition metal reactionsYizhen Wang, Igor Ying Zhang, Xin XuJournal of Computational Chemistry|August 31, 2024
Ichor: A Python library for computational chemistry data management and machine learning force field developmentYulian T Manchev, Matthew J Burn, Paul L A PopelierJournal of Computational Chemistry|August 24, 2024
Molecular dynamics of liquid-electrode interface by integrating Coulomb interaction into universal neural network potentialKaoru Hisama, Gerardo Valadez Huerta, Michihisa KoyamaJournal of Computational Chemistry|August 27, 2024
All-body concept and quantified limits of cooperativity and related effects in homodromic cyclic water clusters from a molecular-wide and electron density-based approachIgnacy Cukrowski, Stéfan Zaaiman, Shahnawaz Hussain, et al.Journal of Computational Chemistry|October 1, 2024
Theoretical design of new ligands to boost reaction rate and selectivity in palladium-catalyzed aromatic fluorinationJosefredo R PliegoJournal of Computational Chemistry|October 1, 2024
Fluxional halogen bonds in linear complexes of tetrafluorodiiodobenzene with dinitrobenzeneCai-Yue Gao, Bin-Bin Pei, Si-Dian LiJournal of Computational Chemistry|October 22, 2024
Pre-training strategy for antiviral drug screening with low-data graph neural network: A case study in HIV-1 K103N reverse transcriptaseKajjana Boonpalit, Hathaichanok Chuntakaruk, Jiramet Kinchagawat, et al.Journal of Computational Chemistry|October 15, 2024
High-throughput molecular simulations of SARS-CoV-2 receptor binding domain mutants quantify correlations between dynamic fluctuations and protein expressionVictor Ovchinnikov, Martin KarplusJournal of Computational Chemistry|October 5, 2024
An ANI-2 enabled open-source protocol to estimate ligand strain after dockingFrancois Berenger, Koji TsudaPageof 598