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McClendon, Christopher L, Kornev, Alexandr P, Gilson, Michael K, Taylor, Susan S
Published in Proceedings of the National Academy of Sciences - PNAS (28.10.2014)
Published in Proceedings of the National Academy of Sciences - PNAS (28.10.2014)
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Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset
Shirts, Michael R., Klein, Christoph, Swails, Jason M., Yin, Jian, Gilson, Michael K., Mobley, David L., Case, David A., Zhong, Ellen D.
Published in Journal of computer-aided molecular design (01.01.2017)
Published in Journal of computer-aided molecular design (01.01.2017)
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D3R Grand Challenge 2: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies
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Published in Journal of computer-aided molecular design (01.01.2018)
Published in Journal of computer-aided molecular design (01.01.2018)
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Supramolecular Assembly Promotes the Electrocatalytic Reduction of Carbon Dioxide by Re(I) Bipyridine Catalysts at a Lower Overpotential
Machan, Charles W, Chabolla, Steven A, Yin, Jian, Gilson, Michael K, Tezcan, F. Akif, Kubiak, Clifford P
Published in Journal of the American Chemical Society (15.10.2014)
Published in Journal of the American Chemical Society (15.10.2014)
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Discovering de novo peptide substrates for enzymes using machine learning
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Published in Nature communications (07.12.2018)
Published in Nature communications (07.12.2018)
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D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions
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.
Published in Journal of computer-aided molecular design (01.09.2016)
Published in Journal of computer-aided molecular design (01.09.2016)
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D3R Grand Challenge 3: blind prediction of protein–ligand poses and affinity rankings
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.
Published in Journal of computer-aided molecular design (01.01.2019)
Published in Journal of computer-aided molecular design (01.01.2019)
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HYDROPHOBE Challenge: A Joint Experimental and Computational Study on the Host–Guest Binding of Hydrocarbons to Cucurbiturils, Allowing Explicit Evaluation of Guest Hydration Free-Energy Contributions
Assaf, Khaleel I, Florea, Mara, Antony, Jens, Henriksen, Niel M, Yin, Jian, Hansen, Andreas, Qu, Zheng-wang, Sure, Rebecca, Klapstein, Dieter, Gilson, Michael K, Grimme, Stefan, Nau, Werner M
Published in The journal of physical chemistry. B (14.12.2017)
Published in The journal of physical chemistry. B (14.12.2017)
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Ligand configurational entropy and protein binding
Chang, Chia-en A, Chen, Wei, Gilson, Michael K
Published in Proceedings of the National Academy of Sciences - PNAS (30.01.2007)
Published in Proceedings of the National Academy of Sciences - PNAS (30.01.2007)
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