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Solid-Form Transition Temperature Prediction from a Virtual Polymorph Screening: A Reality CheckCryst. Growth Des. 2019, 19, 12, 7132–7137
期刊:Crystal Growth and Design
作者:Yuriy Abramov et al.
时间: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)
期刊:The Journal of Chemical Physics
作者:Michael A. Bellucci
时间: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)
期刊:The Journal of Chemical Physics
作者:Huimin Cheng/Dong Fang/Mingjun Yang
时间: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, 957-965
期刊:Catalysis Science & Technology
作者:Mingjun Yang
时间:2018-12-05
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Harnessing Cloud Architecture for Crystal Structure Prediction CalculationsCryst. Growth Des. 2018, 18, 11, 6891–6900
期刊:Crystal Growth and Design
作者:Peiyu Zhang et al.
时间:2018-10-03
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Tuning peptide self-assembly by an in-tether chiral centerSCIENCE ADVANCES 11 May 2018 Vol 4, Issue 5 DOI: 10.1126/sciadv.aar5907
期刊:Science Advances
作者:Peiyu Zhang
时间:2018-05-11