Zobrazeno 1 - 10 of 6 114 pro vyhledávání: '"Friesner RA"'
1
Akademický článek
A Method for Treating Significant Conformational Changes in Alchemical Free Energy Simulations of Protein-Ligand Binding.
Autor: Liao J; Department of Chemistry, Columbia University, New York, New York 10027, United States., Sergeeva AP; Department of Systems Biology, Columbia University Medical Center, New York, New York 10032, United States., Harder ED; Life Sciences Software, Schrödinger, Inc., New York, New York 10036, United States., Wang L; Life Sciences Software, Schrödinger, Inc., New York, New York 10036, United States., Sampson JM; Life Sciences Software, Schrödinger, Inc., New York, New York 10036, United States., Honig B; Department of Systems Biology, Columbia University Medical Center, New York, New York 10032, United States.; Department of Biochemistry and Molecular Biophysics, Columbia University, New York, New York 10032, United States.; Department of Medicine, Columbia University, New York, New York 10032, United States.; Zuckerman Mind Brain and Behavior Institute, Columbia University, New York, New York 10027, United States., Friesner RA; Department of Chemistry, Columbia University, New York, New York 10027, United States.
Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2024 Oct 08; Vol. 20 (19), pp. 8609-8623. Date of Electronic Publication: 2024 Sep 27.
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2
Akademický článek
Robust Prediction of Relative Binding Energies for Protein-Protein Complex Mutations Using Free Energy Perturbation Calculations.
Autor: Sampson JM; Schrödinger, Inc., Life Sciences Software, New York, NY, USA., Cannon DA; Schrödinger, GmbH, Life Sciences Software, Mannheim, Germany., Duan J; Schrödinger, GmbH, Life Sciences Software, Mannheim, Germany., Epstein JCK; Schrödinger, Inc., Life Sciences Software, New York, NY, USA., Sergeeva AP; Columbia University, Department of Systems Biology, New York, NY, USA., Katsamba PS; Columbia University, Zuckerman Mind Brain Behavior Institute, New York, NY, USA., Mannepalli SM; Columbia University, Zuckerman Mind Brain Behavior Institute, New York, NY, USA., Bahna FA; Columbia University, Zuckerman Mind Brain Behavior Institute, New York, NY, USA., Adihou H; AstraZeneca, Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism, BioPharmaceuticals R&D, Gothenburg, Sweden; Max Planck Institute of Molecular Physiology, AstraZeneca-MPI Satellite Unit, Dortmund, Germany., Guéret SM; AstraZeneca, Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism, BioPharmaceuticals R&D, Gothenburg, Sweden; Max Planck Institute of Molecular Physiology, AstraZeneca-MPI Satellite Unit, Dortmund, Germany., Gopalakrishnan R; AstraZeneca, Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism, BioPharmaceuticals R&D, Gothenburg, Sweden; Max Planck Institute of Molecular Physiology, AstraZeneca-MPI Satellite Unit, Dortmund, Germany., Geschwindner S; AstraZeneca, Mechanistic and Structural Biology, Discovery Sciences, R&D, Gothenburg, Sweden., Rees DG; AstraZeneca, Biologics Engineering, R&D, Cambridge, UK., Sigurdardottir A; AstraZeneca, Biologics Engineering, R&D, Cambridge, UK., Wilkinson T; AstraZeneca, Biologics Engineering, R&D, Cambridge, UK., Dodd RB; AstraZeneca, Biologics Engineering, R&D, Cambridge, UK., De Maria L; AstraZeneca, Medicinal Chemistry, Research and Early Development, Respiratory and Immunology, BioPharmaceuticals R&D, Gothenburg, Sweden., Mobarec JC; AstraZeneca, Mechanistic and Structural Biology, Discovery Sciences, R&D, Cambridge, UK., Shapiro L; Columbia University, Zuckerman Mind Brain Behavior Institute, New York, NY, USA; Columbia University, Department of Biochemistry and Molecular Biophysics, New York, NY, USA., Honig B; Columbia University, Department of Systems Biology, New York, NY, USA; Columbia University, Zuckerman Mind Brain Behavior Institute, New York, NY, USA; Columbia University, Department of Biochemistry and Molecular Biophysics, New York, NY, USA; Columbia University, Department of Medicine, New York, NY, USA., Buchanan A; AstraZeneca, Biologics Engineering, R&D, Cambridge, UK., Friesner RA; Columbia University, Department of Chemistry, New York, NY, USA. Electronic address: raf8@columbia.edu., Wang L; Schrödinger, Inc., Life Sciences Software, New York, NY, USA. Electronic address: lingle.wang@schrodinger.com.
Publikováno v: Journal of molecular biology [J Mol Biol] 2024 Aug 15; Vol. 436 (16), pp. 168640. Date of Electronic Publication: 2024 Jun 04.
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3
Akademický článek
Quantum chemical package Jaguar: A survey of recent developments and unique features.
Autor: Cao Y; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Balduf T; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Beachy MD; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Bennett MC; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Bochevarov AD; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Chien A; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Dub PA; Schrödinger, Inc., 9868 Scranton Road, Suite 3200, San Diego, California 92121, USA., Dyall KG; Schrödinger, Inc., 101 SW Main St., Suite 1300, Portland, Oregon 97204, USA., Furness JW; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Halls MD; Schrödinger, Inc., 9868 Scranton Road, Suite 3200, San Diego, California 92121, USA., Hughes TF; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Jacobson LD; Schrödinger, Inc., 101 SW Main St., Suite 1300, Portland, Oregon 97204, USA., Kwak HS; Schrödinger, Inc., 101 SW Main St., Suite 1300, Portland, Oregon 97204, USA., Levine DS; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Mainz DT; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Moore KB 3rd; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Svensson M; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Videla PE; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Watson MA; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, USA., Friesner RA; Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, USA.
Publikováno v: The Journal of chemical physics [J Chem Phys] 2024 Aug 07; Vol. 161 (5).
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4
Akademický článek
Parsing Dynamics of Protein Backbone NH and Side-Chain Methyl Groups using Molecular Dynamics Simulations.
Autor: Banayan NE; Department of Biological Sciences, Columbia University, 3000 Broadway, New York, New York 10027, United States., Hsu A; Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States., Hunt JF; Department of Biological Sciences, Columbia University, 3000 Broadway, New York, New York 10027, United States., Palmer AG 3rd; Department of Biochemistry and Molecular Biophysics, Columbia University, 701 West 168th Street, New York, New York 10032, United States., Friesner RA; Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States.
Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2024 Jul 23; Vol. 20 (14), pp. 6316-6327. Date of Electronic Publication: 2024 Jul 03.
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5
Akademický článek
Scalable Ab Initio Electronic Structure Methods with Near Chemical Accuracy for Main Group Chemistry.
Autor: Wei Y; Department of Chemistry, Columbia University, New York, New York 10027, United States., Debnath S; Department of Chemistry, Columbia University, New York, New York 10027, United States., Weber JL; Department of Chemistry, Columbia University, New York, New York 10027, United States., Mahajan A; Department of Chemistry, Columbia University, New York, New York 10027, United States., Reichman DR; Department of Chemistry, Columbia University, New York, New York 10027, United States., Friesner RA; Department of Chemistry, Columbia University, New York, New York 10027, United States.
Publikováno v: The journal of physical chemistry. A [J Phys Chem A] 2024 Jul 18; Vol. 128 (28), pp. 5796-5807. Date of Electronic Publication: 2024 Jul 06.
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6
Akademický článek
DISCOVERY OF NOVEL HCV NS5B POLYMERASE INHIBITORS BY IN SILICO APPROACHES.
Autor: MAYACK, Berin KARAMAN1,2 bkaramanmayack@ucdavis.edu
Publikováno v: Journal of Research in Pharmacy. 2023 Supplement, Vol. 27, p13-15. 3p.
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7
Akademický článek
Predicted and Experimental NMR Chemical Shifts at Variable Temperatures: The Effect of Protein Conformational Dynamics.
Autor: Yi X; Department of Chemistry, Columbia University, New York, New York 10025, United States., Zhang L; Department of Chemistry, Columbia University, New York, New York 10025, United States., Friesner RA; Department of Chemistry, Columbia University, New York, New York 10025, United States., McDermott A; Department of Chemistry, Columbia University, New York, New York 10025, United States.
Publikováno v: The journal of physical chemistry letters [J Phys Chem Lett] 2024 Feb 29; Vol. 15 (8), pp. 2270-2278. Date of Electronic Publication: 2024 Feb 21.
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8
Akademický článek
Highly efficient implementation of analytic nonadiabatic derivative couplings within the pseudospectral method.
Autor: Cao Y; Schrödinger Inc., 1540 Broadway, 24th Floor, New York, New York 10036, USA., Halls MD; Schrödinger Inc., 9868 Scranton, Suite 3200, San Diego, California 92121, USA., Friesner RA; Department of Chemistry, Columbia University, New York, New York 10027, USA.
Publikováno v: The Journal of chemical physics [J Chem Phys] 2024 Feb 28; Vol. 160 (8).
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9
Akademický článek
Electron and Spin Delocalization in [Co 6 Se 8 (PEt 3 ) 6 ] 0/+1 Superatoms.
Autor: Xu Y; Department of Chemistry, Columbia University New York, New York, 10027, USA., Chen J; Department of Chemistry, Columbia University New York, New York, 10027, USA., Aydt AP; Department of Chemistry, Columbia University New York, New York, 10027, USA., Zhang L; Department of Chemistry, Columbia University New York, New York, 10027, USA., Sergeyev I; Department of Chemistry, Columbia University New York, New York, 10027, USA., Keeler EG; Department of Chemistry, Columbia University New York, New York, 10027, USA., Choi B; Department of Chemistry, Columbia University New York, New York, 10027, USA., He S; Department of Chemistry, Columbia University New York, New York, 10027, USA., Reichman DR; Department of Chemistry, Columbia University New York, New York, 10027, USA., Friesner RA; Department of Chemistry, Columbia University New York, New York, 10027, USA., Nuckolls C; Department of Chemistry, Columbia University New York, New York, 10027, USA., Steigerwald ML; Department of Chemistry, Columbia University New York, New York, 10027, USA., Roy X; Department of Chemistry, Columbia University New York, New York, 10027, USA., McDermott AE; Department of Chemistry, Columbia University New York, New York, 10027, USA.
Publikováno v: Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2024 Jan 15; Vol. 25 (2), pp. e202300064. Date of Electronic Publication: 2023 Dec 06.
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10
Akademický článek
Using AlphaFold and Experimental Structures for the Prediction of the Structure and Binding Affinities of GPCR Complexes via Induced Fit Docking and Free Energy Perturbation.
Autor: Coskun D; Schrödinger, Inc., 1540 Broadway, 24th Floor, New York, New York 10036, United States., Lihan M; Schrödinger, Inc., 1540 Broadway, 24th Floor, New York, New York 10036, United States., Rodrigues JPGLM; Schrödinger, Inc., 1540 Broadway, 24th Floor, New York, New York 10036, United States., Vass M; Schrödinger Technologies Limited, Davidson House, First Floor, Reading RG1 3 EU, U.K., Robinson D; Schrödinger Technologies Limited, Davidson House, First Floor, Reading RG1 3 EU, U.K., Friesner RA; Department of Chemistry, Columbia University, 3000 Broadway, MC 3110, New York, New York 10036, United States., Miller EB; Schrödinger, Inc., 1540 Broadway, 24th Floor, New York, New York 10036, United States.
Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2024 Jan 09; Vol. 20 (1), pp. 477-489. Date of Electronic Publication: 2023 Dec 15.
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