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Optimal Designs for Pairwise Calculation: an Application to Free Energy Perturbation in Minimizing Prediction VariabilityJanuary 30, 2020 Pages 247-257Periodicals：Journal of Computational Chemistry
Author：Shuai Liu/Mingjun Yang
Time：2019-11-13
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Solid-Form Transition Temperature Prediction from a Virtual Polymorph Screening: A Reality CheckCryst. Growth Des. 2019, 19, 12, 7132–7137Periodicals：Crystal Growth and Design
Author：Yuriy Abramov et al.
Time：2019-10-17
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Solubility of paracetamol in ethanol by molecular dynamics using the extended Einstein crystal method and experimentsJ. Chem. Phys. 150, 094107 (2019)Periodicals：The Journal of Chemical Physics
Author：Michael A. Bellucci
Time：2019-03-05
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Enhanced QM/MM sampling for free energy calculation of chemical reactions: A case study of double proton transferJ. Chem. Phys. 150, 044111 (2019)Periodicals：The Journal of Chemical Physics
Author：Huimin Cheng/Dong Fang/Mingjun Yang
Time：2019-01-31
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Understanding the entropic effect in chorismate mutase reaction catalyzed by isochorismate-pyruvate lyase from Pseudomonas aeruginosa (PchB)†Catal. Sci. Technol.,2019,9, 957-965Periodicals：Catalysis Science & Technology
Author：Mingjun Yang
Time：2018-12-05
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Harnessing Cloud Architecture for Crystal Structure Prediction CalculationsCryst. Growth Des. 2018, 18, 11, 6891–6900Periodicals：Crystal Growth and Design
Author：Peiyu Zhang et al.
Time：2018-10-03
