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Journal of Molecular Graphics & Modelling|October 8, 2022
Investigation of protein-ligand binding motions through protein conformational morphing and clustering of cytochrome bc1-aa3 super complexThangaraj Sindhu, Sundarraj Rajamanikandan, Jeyaraman Jeyakanthan, et al.Journal of Molecular Graphics & Modelling|October 8, 2022
Deciphering the importance of MD descriptors in designing Vitamin D Receptor agonists and antagonists using machine learningSelvaraman Nagamani, Lavi Jaiswal, G Narahari SastryJournal of Molecular Graphics & Modelling|October 9, 2022
Effects of MnS inclusions on mechanical behavior and damage mechanism of free-cutting steel: A molecular dynamics studyYipan Wang, Fazhan Wang, Wenbo Yu, et al.Journal of Molecular Graphics & Modelling|October 13, 2022
Adhesion and bonding at the Ag(110)/Au(110) interface, a DFT studyBernard G Ramos, Emily V CastricionesJournal of Molecular Graphics & Modelling|September 14, 2022
Three-dimensional multiscale modeling of nanoindentationM ChamaniJournal of Molecular Graphics & Modelling|September 15, 2022
HIV-1 protease with 10 lopinavir and darunavir resistance mutations exhibits altered inhibition, structural rearrangements and extreme dynamicsAndres Wong-Sam, Yuan-Fang Wang, Daniel W Kneller, et al.Journal of Molecular Graphics & Modelling|December 27, 2021
Surface-based protein domains retrieval methods from a SHREC2021 challengeFlorent Langenfeld, Tunde Aderinwale, Charles Christoffer, et al.Journal of Molecular Graphics & Modelling|December 3, 2023
Theoretical analysis on D-π-A dye molecules with different acceptors and terminal branches for highly efficient dye-sensitized solar cellsSonghao Wang, Zhenshuo Yu, Lei Li, et al.Journal of Molecular Graphics & Modelling|November 25, 2023
GPR101: Modeling a constitutively active receptor linked to X-linked acrogigantismStefano Costanzi, Lea G Stahr, Giampaolo Trivellin, et al.Journal of Molecular Graphics & Modelling|January 10, 2024
The investigation of ion association characteristics in lanthanum sulfate solution by the density functional theory and molecular dynamics simulationsDanting Zhang, Yuefei Zhang, Xueying Li, et al.Pageof 408