R
Robert B. Murphy
Researcher at Schrödinger
Publications - 47
Citations - 21550
Robert B. Murphy is an academic researcher from Schrödinger. The author has contributed to research in topics: Ligand (biochemistry) & Ab initio. The author has an hindex of 27, co-authored 47 publications receiving 18309 citations. Previous affiliations of Robert B. Murphy include D. E. Shaw Research & University of Pennsylvania.
Papers
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Journal ArticleDOI
Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy.
Richard A. Friesner,Jay L. Banks,Robert B. Murphy,Thomas A. Halgren,Jasna Klicic,Daniel T. Mainz,Matthew P. Repasky,Eric H. Knoll,Mee Shelley,Jason K. Perry,David E. Shaw,Perry Francis,Peter S Shenkin +12 more
TL;DR: Glide approximates a complete systematic search of the conformational, orientational, and positional space of the docked ligand to find the best docked pose using a model energy function that combines empirical and force-field-based terms.
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Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening.
Thomas A. Halgren,Robert B. Murphy,Richard A. Friesner,Hege S. Beard,Leah L. Frye,W. Thomas Pollard,Jay L. Banks +6 more
TL;DR: Comparisons to results for the thymidine kinase and estrogen receptors published by Rognan and co-workers show that Glide 2.5 performs better than GOLD 1.1, FlexX 1.8, or DOCK 4.01.
Journal ArticleDOI
Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein-Ligand Complexes
Richard A. Friesner,Robert B. Murphy,Matthew P. Repasky,Leah L. Frye,Jeremy R. Greenwood,Thomas A. Halgren,Paul C. Sanschagrin,Daniel T. Mainz +7 more
TL;DR: Enrichment results demonstrate the importance of the novel XP molecular recognition and water scoring in separating active and inactive ligands and avoiding false positives.
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Integrated Modeling Program, Applied Chemical Theory (IMPACT).
Jay L. Banks,Hege S. Beard,Yixiang X. Cao,Art E. Cho,Wolfgang Damm,Ramy Farid,Anthony K. Felts,Thomas A. Halgren,Daniel T. Mainz,Jon R. Maple,Robert B. Murphy,Dean M. Philipp,Matthew P. Repasky,Linda Yu Zhang,Bruce J. Berne,Richard A. Friesner,Emilio Gallicchio,Ronald M. Levy +17 more
TL;DR: An overview of the IMPACT molecular mechanics program is provided with an emphasis on recent developments and a description of its current functionality and a status report for the fixed charge and polarizable force fields is included.
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Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory
David J. Tannor,Bryan Marten,Robert B. Murphy,Richard A. Friesner,Doree Sitkoff,Anthony Nicholls,Barry Honig,Murco N. Ringnalda,William A. Goddard +8 more
TL;DR: In this paper, the authors combine high-level ab initio quantum chemical calculations with a continuum description of the solvent to obtain accurate solvation free energies of organic solutes in water.