Automation of absolute protein-ligand binding free energy calculations for docking refinement and compound evaluation by Germano Heinzelmann, Michael K. Gilson

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Thermodynamic and Differential Entropy under a Change of Variables by Vladimir Hnizdo, Michael K. Gilson

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Absolute binding free energy calculations improve enrichment of actives in virtual compound screening by Mudong Feng, Germano Heinzelmann, Michael K. Gilson

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A molecular reconstruction approach to site-based 3D-RISM and comparison to GIST hydration thermodynamic maps in an enzyme active site. by Crystal Nguyen, Takeshi Yamazaki, Andriy Kovalenko, David A Case, Michael K Gilson, Tom Kurtzman, Tyler Luchko

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Structural insights into the gating of DNA passage by the topoisomerase II DNA-gate by Shin-Fu Chen, Nan-Lan Huang, Jung-Hsin Lin, Chyuan-Chuan Wu, Ying-Ren Wang, Yu-Jen Yu, Michael K. Gilson, Nei-Li Chan

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Discovering de novo peptide substrates for enzymes using machine learning by Lorillee Tallorin, JiaLei Wang, Woojoo E. Kim, Swagat Sahu, Nicolas M. Kosa, Pu Yang, Matthew Thompson, Michael K. Gilson, Peter I. Frazier, Michael D. Burkart, Nathan C. Gianneschi

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