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Page 1
Native metabolomics identifies the rivulariapeptolide family of protease inhibitors.
Nat Commun. 2022 Aug 8;13(1):4619. doi: 10.1038/s41467-022-32016-6.
Nat Commun. 2022.
PMID: 35941113
Free PMC article.
Enhancing water sampling of buried binding sites using nonequilibrium candidate Monte Carlo.
Bergazin TD, Ben-Shalom IY, Lim NM, Gill SC, Gilson MK, Mobley DL.
Bergazin TD, et al. Among authors: ben shalom iy.
J Comput Aided Mol Des. 2021 Feb;35(2):167-177. doi: 10.1007/s10822-020-00344-8. Epub 2020 Sep 24.
J Comput Aided Mol Des. 2021.
PMID: 32968887
Free PMC article.
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Simulating Water Exchange to Buried Binding Sites.
Ben-Shalom IY, Lin C, Kurtzman T, Walker RC, Gilson MK.
Ben-Shalom IY, et al.
J Chem Theory Comput. 2019 Apr 9;15(4):2684-2691. doi: 10.1021/acs.jctc.8b01284. Epub 2019 Mar 13.
J Chem Theory Comput. 2019.
PMID: 30835999
Free PMC article.
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Rigidity Theory-Based Approximation of Vibrational Entropy Changes upon Binding to Biomolecules.
Gohlke H, Ben-Shalom IY, Kopitz H, Pfeiffer-Marek S, Baringhaus KH.
Gohlke H, et al. Among authors: ben shalom iy.
J Chem Theory Comput. 2017 Apr 11;13(4):1495-1502. doi: 10.1021/acs.jctc.7b00014. Epub 2017 Apr 3.
J Chem Theory Comput. 2017.
PMID: 28355485
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Accounting for the Central Role of Interfacial Water in Protein-Ligand Binding Free Energy Calculations.
Ben-Shalom IY, Lin Z, Radak BK, Lin C, Sherman W, Gilson MK.
Ben-Shalom IY, et al.
J Chem Theory Comput. 2020 Dec 8;16(12):7883-7894. doi: 10.1021/acs.jctc.0c00785. Epub 2020 Nov 18.
J Chem Theory Comput. 2020.
PMID: 33206520
Free PMC article.
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Efficient Approximation of Ligand Rotational and Translational Entropy Changes upon Binding for Use in MM-PBSA Calculations.
Ben-Shalom IY, Pfeiffer-Marek S, Baringhaus KH, Gohlke H.
Ben-Shalom IY, et al.
J Chem Inf Model. 2017 Feb 27;57(2):170-189. doi: 10.1021/acs.jcim.6b00373. Epub 2017 Jan 20.
J Chem Inf Model. 2017.
PMID: 27996253
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Fast Equilibration of Water between Buried Sites and the Bulk by Molecular Dynamics with Parallel Monte Carlo Water Moves on Graphical Processing Units.
Ben-Shalom IY, Lin C, Radak BK, Sherman W, Gilson MK.
Ben-Shalom IY, et al.
J Chem Theory Comput. 2021 Dec 14;17(12):7366-7372. doi: 10.1021/acs.jctc.1c00867. Epub 2021 Nov 11.
J Chem Theory Comput. 2021.
PMID: 34762421
Free PMC article.
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