Rizzo RC - Search Results

1

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.

2

HIV-1 protease flaps spontaneously open and reclose in molecular dynamics simulations.

Hornak V, Okur A, Rizzo RC, Simmerling C. Hornak V, et al. Among authors: rizzo rc. Proc Natl Acad Sci U S A. 2006 Jan 24;103(4):915-20. doi: 10.1073/pnas.0508452103. Epub 2006 Jan 17. Proc Natl Acad Sci U S A. 2006. PMID: 16418268 Free PMC article.

3

HIV-1 protease flaps spontaneously close to the correct structure in simulations following manual placement of an inhibitor into the open state.

Hornak V, Okur A, Rizzo RC, Simmerling C. Hornak V, et al. Among authors: rizzo rc. J Am Chem Soc. 2006 Mar 8;128(9):2812-3. doi: 10.1021/ja058211x. J Am Chem Soc. 2006. PMID: 16506755 Free PMC article.

4

Rapid Rescoring and Refinement of Ligand-Receptor Complexes Using Replica Exchange Molecular Dynamics with a Monte Carlo Pose Reservoir.

Alcantara J, Chiu K, Bickel JD, Rizzo RC, Simmerling C. Alcantara J, et al. Among authors: rizzo rc. J Chem Theory Comput. 2023 Nov 14;19(21):7934-7945. doi: 10.1021/acs.jctc.3c00345. Epub 2023 Oct 13. J Chem Theory Comput. 2023. PMID: 37831619 Free PMC article.

5

Binding of antifusion peptides with HIVgp41 from molecular dynamics simulations: quantitative correlation with experiment.

Strockbine B, Rizzo RC. Strockbine B, et al. Among authors: rizzo rc. Proteins. 2007 May 15;67(3):630-42. doi: 10.1002/prot.21301. Proteins. 2007. PMID: 17335007

6

Implementation of the Hungarian algorithm to account for ligand symmetry and similarity in structure-based design.

Allen WJ, Rizzo RC. Allen WJ, et al. Among authors: rizzo rc. J Chem Inf Model. 2014 Feb 24;54(2):518-29. doi: 10.1021/ci400534h. Epub 2014 Jan 29. J Chem Inf Model. 2014. PMID: 24410429 Free PMC article.

7

Origins of Resistance Conferred by the R292K Neuraminidase Mutation via Molecular Dynamics and Free Energy Calculations.

Chachra R, Rizzo RC. Chachra R, et al. Among authors: rizzo rc. J Chem Theory Comput. 2008 Sep 9;4(9):1526-40. doi: 10.1021/ct800068v. J Chem Theory Comput. 2008. PMID: 26621436

8

Identification of Ebola Virus Inhibitors Targeting GP2 Using Principles of Molecular Mimicry.

Singleton CD, Humby MS, Yi HA, Rizzo RC, Jacobs A. Singleton CD, et al. Among authors: rizzo rc. J Virol. 2019 Jul 17;93(15):e00676-19. doi: 10.1128/JVI.00676-19. Print 2019 Aug 1. J Virol. 2019. PMID: 31092576 Free PMC article.

9

Identification of Zika Virus Inhibitors Using Homology Modeling and Similarity-Based Screening to Target Glycoprotein E.

Telehany SM, Humby MS, McGee TD Jr, Riley SP, Jacobs A, Rizzo RC. Telehany SM, et al. Among authors: rizzo rc. Biochemistry. 2020 Oct 6;59(39):3709-3724. doi: 10.1021/acs.biochem.0c00458. Epub 2020 Sep 17. Biochemistry. 2020. PMID: 32876433 Free PMC article.

10

Inhibition of mutationally activated HER2.

Collins SJ, Guo J, Rizzo RC, Miller WT. Collins SJ, et al. Among authors: rizzo rc. Chem Biol Drug Des. 2023 Jan;101(1):87-102. doi: 10.1111/cbdd.14125. Epub 2022 Aug 27. Chem Biol Drug Des. 2023. PMID: 36029027 Free PMC article.

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