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A molecular evolution algorithm for ligand design in DOCK.
Prentis LE, Singleton CD, Bickel JD, Allen WJ, Rizzo RC. Prentis LE, et al. Among authors: rizzo rc. J Comput Chem. 2022 Nov 5;43(29):1942-1963. doi: 10.1002/jcc.26993. Epub 2022 Sep 8. J Comput Chem. 2022. PMID: 36073674 Free PMC article.
Pharmacophore-based similarity scoring for DOCK.
Jiang L, Rizzo RC. Jiang L, et al. Among authors: rizzo rc. J Phys Chem B. 2015 Jan 22;119(3):1083-102. doi: 10.1021/jp506555w. Epub 2014 Oct 10. J Phys Chem B. 2015. PMID: 25229837 Free PMC article.
Free Energy Landscapes from SARS-CoV-2 Spike Glycoprotein Simulations Suggest that RBD Opening Can Be Modulated via Interactions in an Allosteric Pocket.
Fallon L, Belfon KAA, Raguette L, Wang Y, Stepanenko D, Cuomo A, Guerra J, Budhan S, Varghese S, Corbo CP, Rizzo RC, Simmerling C. Fallon L, et al. Among authors: rizzo rc. J Am Chem Soc. 2021 Aug 4;143(30):11349-11360. doi: 10.1021/jacs.1c00556. Epub 2021 Jul 16. J Am Chem Soc. 2021. PMID: 34270232 Free PMC article.
59 results