Zobrazeno 1 - 10 of 59 pro vyhledávání: '"Duarte Ramos Matos G"'
1
Akademický článek
Descriptor-Driven de Novo Design Algorithms for DOCK6 Using RDKit.
Autor: Duarte Ramos Matos G; Department of Applied Mathematics & Statistics, Stony Brook University, Stony Brook, New York 11794, United States.; Instituto de Química, Universidade de Brasília, Distrito Federal, Brasília 70910-900, Brazil., Pak S; Department of Pharmacological Sciences, Stony Brook University, Stony Brook, New York 11794, United States., Rizzo RC; Department of Applied Mathematics & Statistics, Stony Brook University, Stony Brook, New York 11794, United States.; Institute of Chemical Biology & Drug Discovery, Stony Brook University, Stony Brook, New York 11794, United States.; Laufer Center for Physical & Quantitative Biology, Stony Brook University, Stony Brook, New York 11794, United States.
Publikováno v: Journal of chemical information and modeling [J Chem Inf Model] 2023 Sep 25; Vol. 63 (18), pp. 5803-5822. Date of Electronic Publication: 2023 Sep 12.
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2
Akademický článek
Calculated hydration free energies become less accurate with increases in molecular weight.
Autor: Ivanov, Stefan M.1 (AUTHOR) sivanov@ddg-pharmfac.net
Publikováno v: PLoS ONE. 9/19/2024, Vol. 19 Issue 9, p1-18. 18p.
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3
Akademický článek
Infinite Dilution Activity Coefficients as Constraints for Force Field Parametrization and Method Development.
Autor: Duarte Ramos Matos G; Department of Chemistry , University of California , Irvine , California 92697 , United States., Calabrò G; OpenEye Scientific Software , Santa Fe , New Mexico 87508 , United States., Mobley DL; Department of Chemistry , University of California , Irvine , California 92697 , United States.; Department of Pharmaceutical Sciences , University of California , Irvine , California 92697 , United States.
Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2019 May 14; Vol. 15 (5), pp. 3066-3074. Date of Electronic Publication: 2019 Apr 15.
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4
Akademický článek
Reproducibility of Free Energy Calculations across Different Molecular Simulation Software Packages.
Autor: Loeffler HH; Science & Technology Facilities Council , Daresbury, Warrington WA4 4AD , United Kingdom., Bosisio S; EaStCHEM School of Chemistry , University of Edinburgh , David Brewster Road , Edinburgh EH9 3FJ , United Kingdom., Duarte Ramos Matos G; Department of Chemistry , University of California , Irvine , California 92697 , United States., Suh D; University of Chicago , Chicago , Illinois 60637 , United States., Roux B; University of Chicago , Chicago , Illinois 60637 , United States., Mobley DL; Departments of Pharmaceutical Sciences and Chemistry , University of California , Irvine , California 92697 , United States., Michel J; EaStCHEM School of Chemistry , University of Edinburgh , David Brewster Road , Edinburgh EH9 3FJ , United Kingdom.
Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2018 Nov 13; Vol. 14 (11), pp. 5567-5582. Date of Electronic Publication: 2018 Oct 22.
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5
Akademický článek
Challenges in the use of atomistic simulations to predict solubilities of drug-like molecules.
Autor: Duarte Ramos Matos G; Department of Chemistry, University of California, Irvine, Irvine, California, USA., Mobley DL; Department of Chemistry, University of California, Irvine, Irvine, California, USA.; Departments of Pharmaceutical Sciences and Chemistry, University of California, Irvine, Irvine, California, USA.
Publikováno v: F1000Research [F1000Res] 2018 May 31; Vol. 7, pp. 686. Date of Electronic Publication: 2018 May 31 (Print Publication: 2018).
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6
Akademický článek
OFraMP: a fragment-based tool to facilitate the parametrization of large molecules.
Autor: Stroet, Martin1 (AUTHOR), Caron, Bertrand1 (AUTHOR), Engler, Martin S.2,3 (AUTHOR), van der Woning, Jimi2 (AUTHOR), Kauffmann, Aude1 (AUTHOR), van Dijk, Marc4 (AUTHOR), El-Kebir, Mohammed5 (AUTHOR), Visscher, Koen M.4 (AUTHOR), Holownia, Josef1 (AUTHOR), Macfarlane, Callum1 (AUTHOR), Bennion, Brian J.6 (AUTHOR), Gelpi-Dominguez, Svetlana7 (AUTHOR), Lightstone, Felice C.6 (AUTHOR), van der Storm, Tijs2,8 (AUTHOR), Geerke, Daan P.4 (AUTHOR), Mark, Alan E.1 (AUTHOR) a.e.mark@uq.edu.au, Klau, Gunnar W.3 (AUTHOR)
Publikováno v: Journal of Computer-Aided Molecular Design. Aug2023, Vol. 37 Issue 8, p357-371. 15p.
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7
Akademický článek
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8
Akademický článek
Combining Complementarity and Binding Energetics in the Assessment of Protein Interactions: EnCPdock—A Practical Manual.
Autor: Biswas, Gargi, Mukherjee, Debasish, Basu, Sankar
Publikováno v: Journal of Computational Biology; Aug2024, Vol. 31 Issue 8, p769-781, 14p
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9
Akademický článek
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10
Akademický článek
Identifying Systematic Force Field Errors Using a 3D-RISM Element Counting Correction.
Autor: Casillas, Lizet1 (AUTHOR), Grigorian, Vahe M.1 (AUTHOR), Luchko, Tyler1 (AUTHOR) tluchko@csun.edu
Publikováno v: Molecules. Feb2023, Vol. 28 Issue 3, p925. 13p.
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