Mingyun Shen

Assessing the performance of MM/PBSA and MM/GBSA methods. 5. Improved docking performance using high solute dielectric constant MM/GBSA and MM/PBSA rescoring

Huiyong Sun, Youyong Li, Mingyun Shen et al. · Physical Chemistry Chemical Physics · 2014 · 530 citations

Life Sciences, Bioinformatics, Medicinal Chemistry +16

Revealing the favorable dissociation pathway of type II kinase inhibitors via enhanced sampling simulations and two-end-state calculations

Huiyong Sun, Sheng Tian, Shunye Zhou et al. · Scientific Reports · 2015 · 88 citations · Full text

Natural Sciences, Biophysics, Molecular Biology +14

Drug-likeness analysis of traditional Chinese medicines: 1. property distributions of drug-like compounds, non-drug-like compounds and natural compounds from traditional Chinese medicines

Mingyun Shen, Sheng Tian, Youyong Li et al. · Journal of Cheminformatics · 2012 · 84 citations · Full text

Pharmacy, Medicinal Chemistry, Pharmacology +15

Discovery and optimization of triazine derivatives as ROCK1 inhibitors: molecular docking, molecular dynamics simulations and free energy calculations

Mingyun Shen, Shunye Zhou, Youyong Li et al. · Molecular BioSystems · 2012 · 71 citations

Pharmacy, Medicinal Chemistry, Pharmacology +17

Characterizing Drug–Target Residence Time with Metadynamics: How To Achieve Dissociation Rate Efficiently without Losing Accuracy against Time-Consuming Approaches

Huiyong Sun, Youyong Li, Mingyun Shen et al. · Journal of Chemical Information and Modeling · 2017 · 55 citations

Pharmacy, Medicinal Chemistry, Pharmacology +15