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Journal of Chemical Theory and Computation|April 24, 2020
Comprehensive Evaluation of Fourteen Docking Programs on Protein-Peptide ComplexesGaoqi Weng, Junbo Gao, Zhe Wang, et al.Chemical Reviews|June 28, 2019
End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug DesignErcheng Wang, Huiyong Sun, Junmei Wang, et al.Journal of Chemical Information and Modeling|March 17, 2020
Development and Evaluation of MM/GBSA Based on a Variable Dielectric GB Model for Predicting Protein-Ligand Binding AffinitiesErcheng Wang, Hui Liu, Junmei Wang, et al.Physical Chemistry Chemical Physics : PCCP|August 28, 2019
Assessing the performance of the MM/PBSA and MM/GBSA methods. 10. Impacts of enhanced sampling and variable dielectric model on protein-protein InteractionsErcheng Wang, Gaoqi Weng, Huiyong Sun, et al.Frontiers in Pharmacology|April 27, 2019
Importance of Incorporating Protein Flexibility in Molecule Modeling: A Theoretical Study on Type I1/2 NIK InhibitorsChao Shen, Hui Liu, Xuwen Wang, et al.Bioinformatics (Oxford, England)|October 18, 2018
farPPI: a webserver for accurate prediction of protein-ligand binding structures for small-molecule PPI inhibitors by MM/PB(GB)SA methodsZhe Wang, Xuwen Wang, Youyong Li, et al.Journal of Chemical Information and Modeling|January 31, 2025
Comprehensive Evaluation of End-Point Free Energy Methods in DNA-Ligand Interaction PredictionsCuiyu Li, Hongyan Du, Chengwei Zhang, et al.Briefings in Bioinformatics|November 1, 2018
Comprehensive assessment of nine docking programs on type II kinase inhibitors: prediction accuracy of sampling power, scoring power and screening powerChao Shen, Zhe Wang, Xiaojun Yao, et al.Nature Computational Science|March 12, 2026
De novo design of functional nucleic acids of aptamersZhiming Zhang, Meng Jiang, Axin He, et al.Physical Chemistry Chemical Physics : PCCP|June 27, 2022
Structural view on the role of the TRD loop in regulating DNMT3A activity: a molecular dynamics studyHong Zhao, Jie Yu, Gaoqi Weng, et al.Pageof 5