Water in Cavity−Ligand Recognition von Baron, Riccardo, Setny, Piotr, Andrew McCammon, J

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Mechanism of the G-protein mimetic nanobody binding to a muscarinic G-protein-coupled receptor von Miao, Yinglong, McCammon, J. Andrew

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Graded activation and free energy landscapes of a muscarinic G-protein–coupled receptor von Miao, Yinglong, McCammon, J. Andrew

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Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation von Miao, Yinglong, Feher, Victoria A, McCammon, J. Andrew

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A glycan gate controls opening of the SARS-CoV-2 spike protein von Sztain, Terra, Ahn, Surl-Hee, Bogetti, Anthony T., Casalino, Lorenzo, Goldsmith, Jory A., Seitz, Evan, McCool, Ryan S., Kearns, Fiona L., Acosta-Reyes, Francisco, Maji, Suvrajit, Mashayekhi, Ghoncheh, McCammon, J. Andrew, Ourmazd, Abbas, Frank, Joachim, McLellan, Jason S., Chong, Lillian T., Amaro, Rommie E.

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Accelerated molecular dynamics simulations of ligand binding to a muscarinic G-protein-coupled receptor von Kappel, Kalli, Miao, Yinglong, McCammon, J. Andrew

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Molecular dynamics simulations and drug discovery von Durrant, Jacob D, McCammon, J Andrew

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G-protein coupled receptors: advances in simulation and drug discovery von Miao, Yinglong, McCammon, J Andrew

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Molecular recognition and ligand association von Baron, Riccardo, McCammon, J Andrew

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NNScore 2.0: A Neural-Network Receptor–Ligand Scoring Function von Durrant, Jacob D, McCammon, J. Andrew

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Understanding the mechanistic basis of non-coding RNA through molecular dynamics simulations von Palermo, Giulia, Casalino, Lorenzo, Magistrato, Alessandra, Andrew McCammon, J.

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Allosteric Effects of Sodium Ion Binding on Activation of the M3 Muscarinic G-Protein-Coupled Receptor von Miao, Yinglong, Caliman, Alisha D., McCammon, J. Andrew

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Improvements to the APBS biomolecular solvation software suite von Jurrus, Elizabeth, Engel, Dave, Star, Keith, Monson, Kyle, Brandi, Juan, Felberg, Lisa E., Brookes, David H., Wilson, Leighton, Chen, Jiahui, Liles, Karina, Chun, Minju, Li, Peter, Gohara, David W., Dolinsky, Todd, Konecny, Robert, Koes, David R., Nielsen, Jens Erik, Head‐Gordon, Teresa, Geng, Weihua, Krasny, Robert, Wei, Guo‐Wei, Holst, Michael J., McCammon, J. Andrew, Baker, Nathan A.

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Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation von Miao, Yinglong, Sinko, William, Pierce, Levi, Bucher, Denis, Walker, Ross C, McCammon, J. Andrew

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CRISPR-Cas9 conformational activation as elucidated from enhanced molecular simulations von Palermo, Giulia, Miao, Yinglong, Walker, Ross C., Jinek, Martin, McCammon, J. Andrew

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Accelerated molecular dynamics simulations of protein folding von Miao, Yinglong, Feixas, Ferran, Eun, Changsun, McCammon, J. Andrew

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Membrane Allostery and Unique Hydrophobic Sites Promote Enzyme Substrate Specificity von Mouchlis, Varnavas D, Chen, Yuan, McCammon, J. Andrew, Dennis, Edward A

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Molecular Dynamics:  Survey of Methods for Simulating the Activity of Proteins von Adcock, Stewart A, McCammon, J. Andrew

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Statistical mechanics and molecular dynamics in evaluating thermodynamic properties of biomolecular recognition von Wereszczynski, Jeff, McCammon, J. Andrew

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Allostery in Its Many Disguises: From Theory to Applications von Wodak, Shoshana J., Paci, Emanuele, Dokholyan, Nikolay V., Berezovsky, Igor N., Horovitz, Amnon, Li, Jing, Hilser, Vincent J., Bahar, Ivet, Karanicolas, John, Stock, Gerhard, Hamm, Peter, Stote, Roland H., Eberhardt, Jerome, Chebaro, Yassmine, Dejaegere, Annick, Cecchini, Marco, Changeux, Jean-Pierre, Bolhuis, Peter G., Vreede, Jocelyne, Faccioli, Pietro, Orioli, Simone, Ravasio, Riccardo, Yan, Le, Brito, Carolina, Wyart, Matthieu, Gkeka, Paraskevi, Rivalta, Ivan, Palermo, Giulia, McCammon, J. Andrew, Panecka-Hofman, Joanna, Wade, Rebecca C., Di Pizio, Antonella, Niv, Masha Y., Nussinov, Ruth, Tsai, Chung-Jung, Jang, Hyunbum, Padhorny, Dzmitry, Kozakov, Dima, McLeish, Tom

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