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Journal of Chemical Theory and Computation|December 29, 2020
General Theory of Fragment Linking in Molecular Design: Why Fragment Linking Rarely Succeeds and How to Improve OutcomesHaoyu S Yu, Kalyan Modugula, Osamu Ichihara, et al.Journal of Chemical Theory and Computation|September 10, 2020
Advancing Free-Energy Calculations of Metalloenzymes in Drug Discovery via Implementation of LFMM PotentialsSteven Dajnowicz, Delaram Ghoreishi, Kalyan Modugula, et al.Journal of Computer-Aided Molecular Design|August 25, 2020
Pattern-free generation and quantum mechanical scoring of ring-chain tautomersDaniel S Levine, Mark A Watson, Leif D Jacobson, et al.Journal of Chemical Theory and Computation|November 10, 2017
Accurate and Reliable Prediction of the Binding Affinities of Macrocycles to Their Protein TargetsHaoyu S Yu, Yuqing Deng, Yujie Wu, et al.Journal of Chemical Information and Modeling|June 17, 2020
Evaluation of Free Energy Calculations for the Prioritization of Macrocycle SynthesisJanet L Paulsen, Haoyu S Yu, Dan Sindhikara, et al.Journal of Chemical Information and Modeling|August 20, 2019
Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding KineticsHaoyu S Yu, Cen Gao, Dmitry Lupyan, et al.Angewandte Chemie (International Ed. in English)|January 10, 2018
On the Upper Limits of Oxidation States in ChemistryShu-Xian Hu, Wan-Lu Li, Jun-Bo Lu, et al.Pageof 2