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

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BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology von Gilson, Michael K, Liu, Tiqing, Baitaluk, Michael, Nicola, George, Hwang, Linda, Chong, Jenny

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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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Host-guest systems for the SAMPL9 blinded prediction challenge: phenothiazine as a privileged scaffold for binding to cyclodextrins von Andrade, Brenda, Chen, Ashley, 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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Free Energy Density of a Fluid and Its Role in Solvation and Binding von Gilson, Michael K, Kurtzman, Tom

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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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A Thermodynamic Limit on the Role of Self-Propulsion in Enhanced Enzyme Diffusion von Feng, Mudong, Gilson, Michael K.

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Mechanistic analysis of light-driven overcrowded alkene-based molecular motors by multiscale molecular simulations von Feng, Mudong, Gilson, Michael K

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Public Domain Databases for Medicinal Chemistry von Nicola, George, Liu, Tiqing, 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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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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New Ultrahigh Affinity Host−Guest Complexes of Cucurbit[7]uril with Bicyclo[2.2.2]octane and Adamantane Guests: Thermodynamic Analysis and Evaluation of M2 Affinity Calculations von Moghaddam, Sarvin, Yang, Cheng, Rekharsky, Mikhail, Ko, Young Ho, Kim, Kimoon, Inoue, Yoshihisa, Gilson, Michael K

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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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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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Evaluating Force Field Performance in Thermodynamic Calculations of Cyclodextrin Host–Guest Binding: Water Models, Partial Charges, and Host Force Field Parameters von Henriksen, Niel M, Gilson, Michael K

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