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Structural identification of vasodilator binding sites on the SUR2 subunitNature Communications volume 13, Article number: 2675 (2022)期刊：Nature Communications
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时间：2022-05-13
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Toward accurate and efficient dynamic computational strategy for heterogeneous catalysis: Temperature-dependent thermodynamics and kinetics for the chemisorbed on-surface COVolume 33, Issue 11, November 2022, Pages 4936-4942期刊：Chinese Chemical Letters
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时间：2022-03-23
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Boosting the predictive performance with aqueous solubility dataset curationScientific Data volume 9, Article number: 71 (2022)期刊：Scientific Data
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Emerging Landscape of Computational Modeling in Pharmaceutical DevelopmentJ. Chem. Inf. Model. 2022, 62, 5, 1160–1171期刊：J. Chem. Inf. Model
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Scalable Bayesian Optimization Accelerates Process Optimization of Penicillin ProductionAdvances in Neural Information Processing Systems 35, AI for Science Workshop期刊：NeurIPS 2021 AI for Science Workshop
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Perspective on SAMPL and D3R blind prediction challenges for Physics-Based Free Energy Methods"10.1021/bk-2021-1397.ch003 Publication Date:November 19, 2021"期刊：ACS book:Free Energy Methods in Drug Discovery: Current State and Future Directions
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