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Mingjun Yang · SciRah

Researcher profile · Semantic Scholar

Mingjun Yang

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Mingjun Yang — researcher profile on SciRah

h-index: 14
Works: 28
Citations: 590

Most-cited papers

Robustness in the fitting of Molecular Mechanics parameters
K. Vanommeslaeghe, Mingjun Yang, Alexander D. MacKerell
2015Journal of Computational Chemistry75 citations Open access
Semantic Scholar
Harnessing Cloud Architecture for Crystal Structure Prediction Calculations
Pei-Yu Zhang, Geoffrey P. F. Wood, Jian Ma, Mingjun Yang +5 more
2018Crystal Growth & Design52 citations
Semantic Scholar
Conformational Heterogeneity of the HIV Envelope Glycan Shield
Mingjun Yang, Jing Huang, R. Simon, Lai-Xi Wang +1 more
2017Scientific Reports41 citations Open access
Semantic Scholar
A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Predictions: New Opportunities and Challenges for Drug Discovery
Zhixiong Lin, Junjie Zou, Shuai Liu, C. Peng +10 more
2020Journal of Chemical Information and Modeling40 citations Open access
Semantic Scholar
CHARMM Drude Polarizable Force Field for Glycosidic Linkages Involving Pyranoses and Furanoses
Asaminew H. Aytenfisu, Mingjun Yang, Alexander D. MacKerell
2018Journal of Chemical Theory and Computation37 citations Open access
Semantic Scholar
Boosting the predictive performance with aqueous solubility dataset curation
Jin-Tao Meng, Peng Chen, Mohamed Wahib, Mingjun Yang +4 more
2022Scientific Data36 citations Open access
Semantic Scholar
Conformational Sampling of Oligosaccharides Using Hamiltonian Replica Exchange with Two-Dimensional Dihedral Biasing Potentials and the Weighted Histogram Analysis Method (WHAM)
Mingjun Yang, Alexander D. MacKerell
2015Journal of Chemical Theory and Computation36 citations Open access
Semantic Scholar
Enhanced Conformational Sampling Using Replica Exchange with Concurrent Solute Scaling and Hamiltonian Biasing Realized in One Dimension
Mingjun Yang, Jing Huang, Alexander D. MacKerell
2015Journal of Chemical Theory and Computation36 citations Open access
Semantic Scholar
Optimal Designs for Pairwise Calculation: an Application to Free Energy Perturbation in Minimizing Prediction Variability
Qingyi Yang, Woodrow Burchett, G. Steeno, Shuai Liu +3 more
2019Journal of Computational Chemistry31 citations Open access
Semantic Scholar
Combine umbrella sampling with integrated tempering method for efficient and accurate calculation of free energy changes of complex energy surface.
Mingjun Yang, Li-Jiang Yang, Y. Gao, Hao Hu
2013Journal of Chemical Physics31 citations Open access
Semantic Scholar
Computational Insights into Kinetic Hindrance Affecting Crystallization of Stable Forms of Active Pharmaceutical Ingredients
Y. Abramov, Pei-Yu Zhang, Qiao Zeng, Mingjun Yang +2 more
202025 citations
Semantic Scholar
Delineating the conformational flexibility of trisaccharides from NMR spectroscopy experiments and computer simulations
Mingjun Yang, Thibault Angles d'Ortoli, Elin Säwén, Madhurima Jana +2 more
2016Physical Chemistry, Chemical Physics - PCCP24 citations Open access
Semantic Scholar
Proper Balance of Solvent-Solute and Solute-Solute Interactions in the Treatment of the Diffusion of Glucose using the Drude Polarizable Force Field
Mingjun Yang, Asaminew H. Aytenfisu, Alexander D. MacKerell
2018Carbohydrate Research21 citations Open access
Semantic Scholar
Guiding Lead Optimization for Solubility Improvement with Physics-based Modeling.
Y. Abramov, Guang-Xu Sun, Qiao Zeng, Qun Zeng +1 more
2020Molecular Pharmaceutics20 citations
Semantic Scholar
Hit Identification Driven by Combining Artificial Intelligence and Computational Chemistry Methods: A PI5P4K-β Case Study
Lin Wei, Min Xu, Zhi-Qiang Liu, Chongguo Jiang +11 more
2023Journal of Chemical Information and Modeling14 citations
Semantic Scholar
Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies
Junjie Zou, Zhipeng Li, Shuai Liu, C. Peng +7 more
2021Journal of Chemical Theory and Computation14 citations Open access
Semantic Scholar
Enhanced Ab Initio Molecular Dynamics Simulation of the Temperature-Dependent Thermodynamics for the Diffusion of Carbon Monoxide on Ru(0001) Surface
Zhe-Ning Chen, Lin Shen, Mingjun Yang, G. Fu +1 more
201514 citations
Semantic Scholar
Solid-Form Transition Temperature Prediction from a Virtual Polymorph Screening: A Reality Check
Y. Abramov, Guang-Xu Sun, Yunfei Zhou, Mingjun Yang +2 more
2019Crystal Growth & Design12 citations
Semantic Scholar
Efficient free energy calculations by combining two complementary tempering sampling methods.
Liangxu Xie, Lin Shen, Zhe-Ning Chen, Mingjun Yang
2017Journal of Chemical Physics11 citations
Semantic Scholar
Conformational Preference of Serogroup B Salmonella O Polysaccharide in Presence and Absence of the Monoclonal Antibody Se155-4
Mingjun Yang, R. Simon, Alexander D. MacKerell
2016Journal of Physical Chemistry B9 citations Open access
Semantic Scholar
Understanding the entropic effect in chorismate mutase reaction catalyzed by isochorismate-pyruvate lyase fromPseudomonas aeruginosa(PchB)
Liangxu Xie, Mingjun Yang, Zhe-Ning Chen
2019Catalysis science & technology5 citations
Semantic Scholar
Enhanced QM/MM sampling for free energy calculation of chemical reactions: A case study of double proton transfer.
Liangxu Xie, Hui-Gan Cheng, Dong Fang, Zhe-Ning Chen +1 more
2019Journal of Chemical Physics2 citations
Semantic Scholar
Correction to "A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery"
Zhixiong Lin, Junjie Zou, Shuai Liu, C. Peng +10 more
2021Journal of Chemical Information and Modeling1 citations
Semantic Scholar
The Activation Entropy Change in Enzymatic Reaction Catalyzed by Isochorismate-Pyruvate Lyase of Pseudomonas Aeruginosa PchB
Liangxu Xie, Zhe-Ning Chen, Mingjun Yang
20171 citations
Semantic Scholar
Thermodynamic properties of solvated peptides from selective integrated tempering sampling with a new weighting factor estimation algorithm
Lin Shen, Liangxu Xie, Mingjun Yang
20171 citations
Semantic Scholar
Enhanced Conformational Sampling of Carbohydrates using Biasing Potential and Solute Tempering Replica Exchange: Application to the N-glycan on the HIV gp120 Envelope Protein
Mingjun Yang, Jing Huang, Alexander D. MacKerell
20151 citations Open access
Semantic Scholar
Efficient Dynamic Computational Strategy for Heterogeneous Catalysis Based on Neural Network Potential Energy Surface: A Case Study of Temperature-Dependent Thermodynamics and Kinetics for the Chemisorbed on-surface CO
Jun Chen, Tan Jin, Tong-Hao Shen, Mingjun Yang +1 more
20210 citations Open access
Semantic Scholar
Conformational Heterogeneity of the HIV Envelope Glycan Shield
Mingjun Yang, Jing Huang, R. Simon, Lai-Xi Wang +1 more
2017Scientific Reports0 citations Open access
Semantic Scholar

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Alexander D. MacKerell×8
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