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Sire: An interoperability engine for prototyping algorithms and exchanging information between molecular simulation programs.
J Chem Phys. 2024 May 28;160(20):202503. doi: 10.1063/5.0200458.
J Chem Phys. 2024.
PMID: 38814008
Enhancing torsional sampling using fully adaptive simulated tempering.
Suruzhon M, Abdel-Maksoud K, Bodnarchuk MS, Ciancetta A, Wall ID, Essex JW.
Suruzhon M, et al.
J Chem Phys. 2024 Apr 21;160(15):154110. doi: 10.1063/5.0190659.
J Chem Phys. 2024.
PMID: 38639317
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Enhancing Ligand and Protein Sampling Using Sequential Monte Carlo.
Suruzhon M, Bodnarchuk MS, Ciancetta A, Wall ID, Essex JW.
Suruzhon M, et al.
J Chem Theory Comput. 2022 Jun 14;18(6):3894-3910. doi: 10.1021/acs.jctc.1c01198. Epub 2022 May 19.
J Chem Theory Comput. 2022.
PMID: 35588256
Free PMC article.
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Sensitivity of Binding Free Energy Calculations to Initial Protein Crystal Structure.
Suruzhon M, Bodnarchuk MS, Ciancetta A, Viner R, Wall ID, Essex JW.
Suruzhon M, et al.
J Chem Theory Comput. 2021 Mar 9;17(3):1806-1821. doi: 10.1021/acs.jctc.0c00972. Epub 2021 Feb 3.
J Chem Theory Comput. 2021.
PMID: 33534995
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BRIDGE: An Open Platform for Reproducible High-Throughput Free Energy Simulations.
Senapathi T, Suruzhon M, Barnett CB, Essex J, Naidoo KJ.
Senapathi T, et al. Among authors: suruzhon m.
J Chem Inf Model. 2020 Nov 23;60(11):5290-5295. doi: 10.1021/acs.jcim.0c00206. Epub 2020 Sep 2.
J Chem Inf Model. 2020.
PMID: 32810405
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ProtoCaller: Robust Automation of Binding Free Energy Calculations.
Suruzhon M, Senapathi T, Bodnarchuk MS, Viner R, Wall ID, Barnett CB, Naidoo KJ, Essex JW.
Suruzhon M, et al.
J Chem Inf Model. 2020 Apr 27;60(4):1917-1921. doi: 10.1021/acs.jcim.9b01158. Epub 2020 Mar 26.
J Chem Inf Model. 2020.
PMID: 32092258
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Degradation Rate Observations as a Function of Drug Load in Solid-State Drug Products.
Baertschi SW, Dill AL, Kramer TT, Scrivens G, Suruzhon M.
Baertschi SW, et al. Among authors: suruzhon m.
J Pharm Sci. 2019 May;108(5):1746-1755. doi: 10.1016/j.xphs.2018.12.003. Epub 2018 Dec 11.
J Pharm Sci. 2019.
PMID: 30550816
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