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Journal of Computational Chemistry|November 19, 2016
Improving scoring-docking-screening powers of protein-ligand scoring functions using random forestCheng Wang, Yingkai ZhangJournal of Chemical Theory and Computation|May 31, 2019
Predicting Molecular Energy Using Force-Field Optimized Geometries and Atomic Vector Representations Learned from an Improved Deep Tensor Neural NetworkJianing Lu, Cheng Wang, Yingkai ZhangJournal of Chemical Information and Modeling|October 23, 2019
Incorporating Explicit Water Molecules and Ligand Conformation Stability in Machine-Learning Scoring FunctionsJianing Lu, Xuben Hou, Cheng Wang, et al.Journal of Chemical Information and Modeling|July 31, 2015
AlphaSpace: Fragment-Centric Topographical Mapping To Target Protein-Protein Interaction InterfacesDavid Rooklin, Cheng Wang, Joseph Katigbak, et al.The Journal of Chemical Physics|January 11, 2005
Improved pseudobonds for combined ab initio quantum mechanical/molecular mechanical methodsYingkai ZhangThe Journal of Physical Chemistry. B|May 17, 2007
Catalytic mechanism and metal specificity of bacterial peptide deformylase: a density functional theory QM/MM studyChuanyun Xiao, Yingkai ZhangThe Journal of Chemical Physics|October 2, 2007
Design-atom approach for the quantum mechanical/molecular mechanical covalent boundary: a design-carbon atom with five valence electronsChuanyun Xiao, Yingkai ZhangJournal of Chemical Information and Modeling|May 17, 2022
Delta Machine Learning to Improve Scoring-Ranking-Screening Performances of Protein-Ligand Scoring FunctionsChao Yang, Yingkai ZhangThe Journal of Chemical Physics|December 9, 2009
Introducing sampling entropy in repository based adaptive umbrella samplingHan Zheng, Yingkai ZhangJournal of Chemical Information and Modeling|March 10, 2022
Unified Deep Learning Model for Multitask Reaction Predictions with ExplanationJieyu Lu, Yingkai ZhangPageof 768