Water in Cavity−Ligand Recognition
Baron, Riccardo, Setny, Piotr, Andrew McCammon, J
Published in Journal of the American Chemical Society (01.09.2010)
Published in Journal of the American Chemical Society (01.09.2010)
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Elucidation of Cryptic and Allosteric Pockets within the SARS-CoV‑2 Main Protease
Sztain, Terra, Amaro, Rommie, McCammon, J. Andrew
Published in Journal of chemical information and modeling (26.07.2021)
Published in Journal of chemical information and modeling (26.07.2021)
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Journal Article
A glycan gate controls opening of the SARS-CoV-2 spike protein
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.
Published in Nature chemistry (01.10.2021)
Published in Nature chemistry (01.10.2021)
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Ensemble Docking in Drug Discovery
Amaro, Rommie E, Baudry, Jerome, Chodera, John, Demir, Özlem, McCammon, J Andrew, Miao, Yinglong, Smith, Jeremy C
Published in Biophysical journal (22.05.2018)
Published in Biophysical journal (22.05.2018)
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Journal Article
NNScore 2.0: A Neural-Network Receptor–Ligand Scoring Function
Durrant, Jacob D, McCammon, J. Andrew
Published in Journal of chemical information and modeling (28.11.2011)
Published in Journal of chemical information and modeling (28.11.2011)
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Journal Article
Gaussian Accelerated Molecular Dynamics in NAMD
Pang, Yui Tik, Miao, Yinglong, Wang, Yi, McCammon, J. Andrew
Published in Journal of chemical theory and computation (10.01.2017)
Published in Journal of chemical theory and computation (10.01.2017)
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Journal Article
How Can Hydrophobic Association Be Enthalpy Driven?
Setny, Piotr, Baron, Riccardo, McCammon, J. Andrew
Published in Journal of chemical theory and computation (14.09.2010)
Published in Journal of chemical theory and computation (14.09.2010)
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Journal Article
PDB2PQR: an automated pipeline for the setup of Poisson–Boltzmann electrostatics calculations
Dolinsky, Todd J., Nielsen, Jens E., McCammon, J. Andrew, Baker, Nathan A.
Published in Nucleic acids research (01.07.2004)
Published in Nucleic acids research (01.07.2004)
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Journal Article
Allosteric Effects of Sodium Ion Binding on Activation of the M3 Muscarinic G-Protein-Coupled Receptor
Miao, Yinglong, Caliman, Alisha D., McCammon, J. Andrew
Published in Biophysical journal (07.04.2015)
Published in Biophysical journal (07.04.2015)
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