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Table representation of search results timeline featuring number of search results per year.

Year Number of Results
1987 1
1989 1
1990 1
1991 1
1997 1
2003 1
2004 1
2006 1
2007 5
2008 3
2009 6
2010 3
2011 4
2012 3
2013 8
2014 6
2015 6
2016 8
2017 9
2018 12
2019 15
2020 16
2021 14
2022 11
2023 9
2024 4

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137 results

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Page 1
Predicting Binding Free Energies: Frontiers and Benchmarks.
Mobley DL, Gilson MK. Mobley DL, et al. Annu Rev Biophys. 2017 May 22;46:531-558. doi: 10.1146/annurev-biophys-070816-033654. Epub 2017 Apr 7. Annu Rev Biophys. 2017. PMID: 28399632 Free PMC article. Review.
Molecular-dynamics simulation methods for macromolecular crystallography.
Wych DC, Aoto PC, Vu L, Wolff AM, Mobley DL, Fraser JS, Taylor SS, Wall ME. Wych DC, et al. Among authors: mobley dl. Acta Crystallogr D Struct Biol. 2023 Jan 1;79(Pt 1):50-65. doi: 10.1107/S2059798322011871. Epub 2023 Jan 1. Acta Crystallogr D Struct Biol. 2023. PMID: 36601807 Free PMC article.
Binding Modes and Metabolism of Caffeine.
Jandova Z, Gill SC, Lim NM, Mobley DL, Oostenbrink C. Jandova Z, et al. Among authors: mobley dl. Chem Res Toxicol. 2019 Jul 15;32(7):1374-1383. doi: 10.1021/acs.chemrestox.9b00030. Epub 2019 Jun 11. Chem Res Toxicol. 2019. PMID: 31132250 Free PMC article.
Overview of the SAMPL5 host-guest challenge: Are we doing better?
Yin J, Henriksen NM, Slochower DR, Shirts MR, Chiu MW, Mobley DL, Gilson MK. Yin J, et al. Among authors: mobley dl. J Comput Aided Mol Des. 2017 Jan;31(1):1-19. doi: 10.1007/s10822-016-9974-4. Epub 2016 Sep 22. J Comput Aided Mol Des. 2017. PMID: 27658802 Free PMC article. Review.
Blind prediction of HIV integrase binding from the SAMPL4 challenge.
Mobley DL, Liu S, Lim NM, Wymer KL, Perryman AL, Forli S, Deng N, Su J, Branson K, Olson AJ. Mobley DL, et al. J Comput Aided Mol Des. 2014 Apr;28(4):327-45. doi: 10.1007/s10822-014-9723-5. Epub 2014 Mar 5. J Comput Aided Mol Des. 2014. PMID: 24595873 Free PMC article. Review.
Building Block-Based Binding Predictions for DNA-Encoded Libraries.
Zhang C, Pitman M, Dixit A, Leelananda S, Palacci H, Lawler M, Belyanskaya S, Grady L, Franklin J, Tilmans N, Mobley DL. Zhang C, et al. Among authors: mobley dl. J Chem Inf Model. 2023 Aug 28;63(16):5120-5132. doi: 10.1021/acs.jcim.3c00588. Epub 2023 Aug 14. J Chem Inf Model. 2023. PMID: 37578123 Free PMC article.
Alchemical free energy methods for drug discovery: progress and challenges.
Chodera JD, Mobley DL, Shirts MR, Dixon RW, Branson K, Pande VS. Chodera JD, et al. Among authors: mobley dl. Curr Opin Struct Biol. 2011 Apr;21(2):150-60. doi: 10.1016/ Epub 2011 Feb 23. Curr Opin Struct Biol. 2011. PMID: 21349700 Free PMC article. Review.
An overview of the SAMPL8 host-guest binding challenge.
Amezcua M, Setiadi J, Ge Y, Mobley DL. Amezcua M, et al. Among authors: mobley dl. J Comput Aided Mol Des. 2022 Oct;36(10):707-734. doi: 10.1007/s10822-022-00462-5. Epub 2022 Oct 14. J Comput Aided Mol Des. 2022. PMID: 36229622 Free PMC article.
Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale.
Horton JT, Boothroyd S, Wagner J, Mitchell JA, Gokey T, Dotson DL, Behara PK, Ramaswamy VK, Mackey M, Chodera JD, Anwar J, Mobley DL, Cole DJ. Horton JT, et al. Among authors: mobley dl. J Chem Inf Model. 2022 Nov 28;62(22):5622-5633. doi: 10.1021/acs.jcim.2c01153. Epub 2022 Nov 9. J Chem Inf Model. 2022. PMID: 36351167 Free PMC article.
137 results