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Journal of Chemical Information and Modeling|January 28, 2026
NavDB: A Comprehensive Database for Voltage-Gated Sodium Channels Modulators and TargetsGaoang Wang, Jiahui Yu, Haiyi Chen, et al.Molecular Biosystems|July 30, 2015
Exploring resistance mechanisms of HCV NS3/4A protease mutations to MK5172: insight from molecular dynamics simulations and free energy calculationsYan Guan, Huiyong Sun, Peichen Pan, et al.Physical Chemistry Chemical Physics : PCCP|February 4, 2015
Importance of protein flexibility in ranking inhibitor affinities: modeling the binding mechanisms of piperidine carboxamides as Type I1/2 ALK inhibitorsXiaotian Kong, Peichen Pan, Dan Li, et al.Journal of Cheminformatics|April 1, 2024
A general model for predicting enzyme functions based on enzymatic reactionsWenjia Qian, Xiaorui Wang, Yu Kang, et al.Physical Chemistry Chemical Physics : PCCP|December 22, 2015
Molecular principle of the cyclin-dependent kinase selectivity of 4-(thiazol-5-yl)-2-(phenylamino) pyrimidine-5-carbonitrile derivatives revealed by molecular modeling studiesXiaotian Kong, Huiyong Sun, Peichen Pan, et al.Journal of Chemical Information and Modeling|September 19, 2014
Assessing an ensemble docking-based virtual screening strategy for kinase targets by considering protein flexibilitySheng Tian, Huiyong Sun, Peichen Pan, et al.Journal of Medicinal Chemistry|August 17, 2019
Drug Discovery Targeting Anaplastic Lymphoma Kinase (ALK)Xiaotian Kong, Peichen Pan, Huiyong Sun, et al.Physical Chemistry Chemical Physics : PCCP|July 23, 2016
Assessing the performance of the MM/PBSA and MM/GBSA methods. 6. Capability to predict protein-protein binding free energies and re-rank binding poses generated by protein-protein dockingFu Chen, Hui Liu, Huiyong Sun, et al.Computers in Biology and Medicine|April 11, 2024
Structure-based virtual screening of novel USP5 inhibitors targeting the zinc finger ubiquitin-binding domainTianhao Wang, Jianbo Tong, Xing Zhang, et al.Journal of Chemical Information and Modeling|December 25, 2024
Deep Learning-Driven Insights into Enzyme-Substrate Interaction DiscoveryWenjia Qian, Xiaorui Wang, Yuansheng Huang, et al.Pageof 10