Jinan Wang

Jul 23, 2024 | dx.doi.org | Jinan Wang |Hung N. Do |Yinglong Miao |Kushal Koirala

Jul 23, 2024 | pubs.acs.org | Jinan Wang |Kushal Koirala |Hung N. Do |Yinglong Miao

May 8, 2024 | biorxiv.org | Jinan Wang |Yinglong Miao

AbstractBinding thermodynamics and kinetics play critical roles in drug design. However, it has proven challenging to efficiently predict ligand binding thermodynamics and kinetics of small molecules and flexible peptides using conventional Molecular Dynamics (cMD), due to limited simulation timescales.

Apr 15, 2024 | dx.doi.org | Jinan Wang |Yinglong Miao

Binding thermodynamics and kinetics play critical roles in drug design. However, it has proven challenging to efficiently predict ligand binding thermodynamics and kinetics of small molecules and flexible peptides using conventional molecular dynamics (cMD), due to limited simulation time scales.

Jun 5, 2023 | frontiersin.org | Phung N. Thai |Jinan Wang |Eugenia V. Gurevich

Yuanqiang Li1, Boyu Li4, Wei-Dong Chen2,3* and Yan-Dong Wang1* 1State Key Laboratory of Chemical Resource Engineering, College of Life Science and Technology, Beijing University of Chemical Technology, Beijing, China 2Key Laboratory of Receptors-Mediated Gene Regulation and Drug Discovery, School of Basic Medical Science, Inner Mongolia Medical University, Hohhot, China 3Key Laboratory of Receptors-Mediated Gene Regulation, School of Medicine, The People’s Hospital of Hebi, Henan University,...