Predicting Binding Free Energies: Frontiers and Benchmarks von Mobley, David L, Gilson, Michael K

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

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Enhanced Diffusion and Chemotaxis of Enzymes von Feng, Mudong, Gilson, Michael K

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Grid inhomogeneous solvation theory: hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril von Nguyen, Crystal N, Young, Tom Kurtzman, Gilson, Michael K

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Theory of Free Energy and Entropy in Noncovalent Binding von Zhou, Huan-Xiang, Gilson, Michael K

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Dynamic architecture of a protein kinase von McClendon, Christopher L, Kornev, Alexandr P, Gilson, Michael K, Taylor, Susan S

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

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Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset von Shirts, Michael R., Klein, Christoph, Swails, Jason M., Yin, Jian, Gilson, Michael K., Mobley, David L., Case, David A., Zhong, Ellen D.

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D3R Grand Challenge 3: blind prediction of protein–ligand poses and affinity rankings von Gaieb, Zied, Parks, Conor D., Chiu, Michael, Yang, Huanwang, Shao, Chenghua, Walters, W. Patrick, Lambert, Millard H., Nevins, Neysa, Bembenek, Scott D., Ameriks, Michael K., Mirzadegan, Tara, Burley, Stephen K., Amaro, Rommie E., Gilson, Michael K.

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Thermodynamics of Water in an Enzyme Active Site: Grid-Based Hydration Analysis of Coagulation Factor Xa von Nguyen, Crystal N, Cruz, Anthony, Gilson, Michael K, Kurtzman, Tom

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Quantum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT Approaches von Li, Amanda, Muddana, Hari S, Gilson, Michael K

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Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST von Ramsey, Steven, Nguyen, Crystal, Salomon-Ferrer, Romelia, Walker, Ross C., Gilson, Michael K., Kurtzman, Tom

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D3R Grand Challenge 2: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies von Gaieb, Zied, Liu, Shuai, Gathiaka, Symon, Chiu, Michael, Yang, Huanwang, Shao, Chenghua, Feher, Victoria A., Walters, W. Patrick, Kuhn, Bernd, Rudolph, Markus G., Burley, Stephen K., Gilson, Michael K., Amaro, Rommie E.

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Entropy–enthalpy transduction caused by conformational shifts can obscure the forces driving protein–ligand binding von Fenley, Andrew T, Muddana, Hari S, Gilson, Michael K

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D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions von Gathiaka, Symon, Liu, Shuai, Chiu, Michael, Yang, Huanwang, Stuckey, Jeanne A., Kang, You Na, Delproposto, Jim, Kubish, Ginger, Dunbar, James B., Carlson, Heather A., Burley, Stephen K., Walters, W. Patrick, Amaro, Rommie E., Feher, Victoria A., Gilson, Michael K.

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

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Supramolecular Assembly Promotes the Electrocatalytic Reduction of Carbon Dioxide by Re(I) Bipyridine Catalysts at a Lower Overpotential von Machan, Charles W, Chabolla, Steven A, Yin, Jian, Gilson, Michael K, Tezcan, F. Akif, Kubiak, Clifford P

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Evaluation and Minimization of Uncertainty in ITC Binding Measurements: Heat Error, Concentration Error, Saturation, and Stoichiometry von Kantonen, Samuel A., Henriksen, Niel M., Gilson, Michael K.

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BindingDB in 2024: a FAIR knowledgebase of protein-small molecule binding data von Liu, Tiqing, Hwang, Linda, Burley, Stephen K, Nitsche, Carmen I, Southan, Christopher, Walters, W Patrick, Gilson, Michael K

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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 von Nguyen, Crystal, Yamazaki, Takeshi, Kovalenko, Andriy, Case, David A, Gilson, Michael K, Kurtzman, Tom, Luchko, Tyler

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