Mingjun Yang

发表

Enhanced QM/MM sampling for free energy calculation of chemical reactions: A case study of double proton transfer.

Liangxu Xie, Zhe-ning Chen, D. Fang, 2019, The Journal of chemical physics.

Delineating the conformational flexibility of trisaccharides from NMR spectroscopy experiments and computer simulations.

Alexander D. MacKerell, G. Widmalm, Madhurima Jana, 2016, Physical chemistry chemical physics : PCCP.

Understanding the entropic effect in chorismate mutase reaction catalyzed by isochorismate-pyruvate lyase fromPseudomonas aeruginosa(PchB)

Liangxu Xie, Zhe-ning Chen, Mingjun Yang, 2019, Catalysis Science & Technology.

Computational Prediction of Mutational Effects on SARS-CoV-2 Binding by Relative Free Energy Calculations

Michael A. Bellucci, Tianyuan Wang, Lei Fang, 2020, J. Chem. Inf. Model..

Enhanced Conformational Sampling Using Replica Exchange with Concurrent Solute Scaling and Hamiltonian Biasing Realized in One Dimension

Alexander D. MacKerell, Jing Huang, Mingjun Yang, 2015, Journal of chemical theory and computation.

Conformational Heterogeneity of the HIV Envelope Glycan Shield

Lai-Xi Wang, Jing Huang, A. MacKerell, 2017, Scientific Reports.

Thermodynamic properties of solvated peptides from selective integrated tempering sampling with a new weighting factor estimation algorithm

Liangxu Xie, Mingjun Yang, Lin Shen, 2017 .

Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies.

D. Raleigh, C. Simmerling, Tai-Sung Lee, 2021, Journal of chemical theory and computation.

Conformational sampling of oligosaccharides using Hamiltonian replica exchange with two-dimensional dihedral biasing potentials and the weighted histogram analysis method (WHAM).

Alexander D. MacKerell, Mingjun Yang, 2015, Journal of chemical theory and computation.

Optimal designs for pairwise calculation: An application to free energy perturbation in minimizing prediction variability

D. Mobley, Xinjun Hou, Qingyi Yang, 2019, J. Comput. Chem..

Conformational Preference of Serogroup B Salmonella O Polysaccharide in Presence and Absence of the Monoclonal Antibody Se155-4.

Alexander D. MacKerell, R. Simon, Mingjun Yang, 2017, The journal of physical chemistry. B.

CHARMM Drude Polarizable Force Field for Glycosidic Linkages Involving Pyranoses and Furanoses.

Alexander D. MacKerell, Asaminew H. Aytenfisu, Mingjun Yang, 2018, Journal of chemical theory and computation.

A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Predictions: New Opportunities and Challenges for Drug Discovery

C. Peng, Jian Yin, Zhixiong Lin, 2020, J. Chem. Inf. Model..

Enhanced Ab Initio Molecular Dynamics Simulation of the Temperature-Dependent Thermodynamics for the Diffusion of Carbon Monoxide on Ru(0001) Surface

Hao Hu, G. Fu, Zhe-ning Chen, 2015 .

Boosting the predictive performance with aqueous solubility dataset curation

Yanjie Wei, M. Wahib, Liangzhen Zheng, 2022, Scientific data.

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

Tonghao Shen, Zhe-ning Chen, Mingjun Yang, 2021 .

Conformational Heterogeneity of the HIV Envelope Glycan Shield

Lai-Xi Wang, Jing Huang, A. MacKerell, 2017, Scientific Reports.

Solid-Form Transition Temperature Prediction from a Virtual Polymorph Screening: A Reality Check

Y. Abramov, Mingjun Yang, Guangxu Sun, 2019, Crystal Growth & Design.

Harnessing Cloud Architecture for Crystal Structure Prediction Calculations

Bruno C. Hancock, Jian Ma, Peiyu Zhang, 2018, Crystal Growth & Design.

Robustness in the fitting of molecular mechanics parameters

Alexander D. MacKerell, Kenno Vanommeslaeghe, Mingjun Yang, 2015, J. Comput. Chem..

Proper balance of solvent-solute and solute-solute interactions in the treatment of the diffusion of glucose using the Drude polarizable force field.

Alexander D. MacKerell, Alexander D MacKerell, Mingjun Yang, 2018, Carbohydrate research.

Delineating the conformational flexibility of trisaccharides from NMR spectroscopy experiments and computer simulations.

Alexander D. MacKerell, G. Widmalm, Madhurima Jana, 2016, Physical chemistry chemical physics : PCCP.

Combine umbrella sampling with integrated tempering method for efficient and accurate calculation of free energy changes of complex energy surface.

Lijiang Yang, Y. Gao, Hao Hu, 2013, The Journal of chemical physics.

Enhanced Conformational Sampling Using Replica Exchange with Concurrent Solute Scaling and Hamiltonian Biasing Realized in One Dimension

Alexander D. MacKerell, Jing Huang, Mingjun Yang, 2015, Journal of chemical theory and computation.

Computational Insights into Kinetic Hindrance Affecting Crystallization of Stable Forms of Active Pharmaceutical Ingredients

Sivakumar Sekharan, Y. Abramov, Mingjun Yang, 2020 .