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Brown, Scott P., Muchmore, Steven W. (2007) Rapid Estimation of Relative Protein−Ligand Binding Affinities Using a High-Throughput Version of MM-PBSA. Journal of Chemical Information and Modeling, 47 (4) 1493-1503 doi:10.1021/ci700041j

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Reference TypeJournal (article/letter/editorial)
TitleRapid Estimation of Relative Protein−Ligand Binding Affinities Using a High-Throughput Version of MM-PBSA
JournalJournal of Chemical Information and Modeling
AuthorsBrown, Scott P.Author
Muchmore, Steven W.Author
Year2007 (July)Volume47
Issue4
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/ci700041jSearch in ResearchGate
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Mindat Ref. ID14610064Long-form Identifiermindat:1:5:14610064:4
GUID0
Full ReferenceBrown, Scott P., Muchmore, Steven W. (2007) Rapid Estimation of Relative Protein−Ligand Binding Affinities Using a High-Throughput Version of MM-PBSA. Journal of Chemical Information and Modeling, 47 (4) 1493-1503 doi:10.1021/ci700041j
Plain TextBrown, Scott P., Muchmore, Steven W. (2007) Rapid Estimation of Relative Protein−Ligand Binding Affinities Using a High-Throughput Version of MM-PBSA. Journal of Chemical Information and Modeling, 47 (4) 1493-1503 doi:10.1021/ci700041j
In(2007, July) Journal of Chemical Information and Modeling Vol. 47 (4) American Chemical Society (ACS)

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Brown, Scott P., Muchmore, Steven W. (2006) High-Throughput Calculation of Protein−Ligand Binding Affinities:  Modification and Adaptation of the MM-PBSA Protocol to Enterprise Grid Computing. Journal of Chemical Information and Modeling, 46 (3) 999-1005 doi:10.1021/ci050488t
Kelley, Brian P., Brown, Scott P., Warren, Gregory L., Muchmore, Steven W. (2015) POSIT: Flexible Shape-Guided Docking For Pose Prediction. Journal of Chemical Information and Modeling, 55 (8) 1771-1780 doi:10.1021/acs.jcim.5b00142
Kumari, Rashmi, Kumar, Rajendra, Lynn, Andrew, , (2014) g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations. Journal of Chemical Information and Modeling, 54 (7) 1951-1962 doi:10.1021/ci500020m
Rapp, Chaya, Kalyanaraman, Chakrapani, Schiffmiller, Aviva, Schoenbrun, Esther Leah, Jacobson, Matthew P. (2011) A Molecular Mechanics Approach to Modeling Protein–Ligand Interactions: Relative Binding Affinities in Congeneric Series. Journal of Chemical Information and Modeling, 51 (9) 2082-2089 doi:10.1021/ci200033n
Goel, Himanshu, Hazel, Anthony, Ustach, Vincent D., Jo, Sunhwan, Yu, Wenbo, MacKerell, Alexander D. (2021) Rapid and accurate estimation of protein–ligand relative binding affinities using site-identification by ligand competitive saturation. Chemical Science, 12 (25) 8844-8858 doi:10.1039/d1sc01781k
Weill, Nathanaël, Rognan, Didier (2010) Alignment-Free Ultra-High-Throughput Comparison of Druggable Protein−Ligand Binding Sites. Journal of Chemical Information and Modeling, 50 (1) 123-135 doi:10.1021/ci900349y
Zhong, Shijun, MacKerell, Alexander D. (2007) Binding Response:  A Descriptor for Selecting Ligand Binding Site on Protein Surfaces. Journal of Chemical Information and Modeling, 47 (6) 2303-2315 doi:10.1021/ci700149k
Rifai, Eko Aditya, van Dijk, Marc, Vermeulen, Nico P. E., Yanuar, Arry, Geerke, Daan P. (2019) A Comparative Linear Interaction Energy and MM/PBSA Study on SIRT1–Ligand Binding Free Energy Calculation. Journal of Chemical Information and Modeling, 59 (9) 4018-4033 doi:10.1021/acs.jcim.9b00609
Lee, Ho-Joon, Emani, Prashant S., Gerstein, Mark B. (2024) Improved Prediction of Ligand–Protein Binding Affinities by Meta-modeling. Journal of Chemical Information and Modeling, 64 (23). doi:10.1021/acs.jcim.4c01116
Muchmore, Steven W., Debe, Derek A., Metz, James T., Brown, Scott P., Martin, Yvonne C., Hajduk, Philip J. (2008) Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping. Journal of Chemical Information and Modeling, 48 (5) 941-948 doi:10.1021/ci7004498
Mikulskis, Paulius, Genheden, Samuel, Ryde, Ulf (2014) A Large-Scale Test of Free-Energy Simulation Estimates of Protein–Ligand Binding Affinities. Journal of Chemical Information and Modeling, 54 (10) 2794-2806 doi:10.1021/ci5004027
 
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