D
Daniel T. Mainz
Researcher at California Institute of Technology
Publications - 12
Citations - 13251
Daniel T. Mainz is an academic researcher from California Institute of Technology. The author has contributed to research in topics: Ab initio & Chaotropic agent. The author has an hindex of 9, co-authored 12 publications receiving 11162 citations. Previous affiliations of Daniel T. Mainz include D. E. Shaw Research & Schrödinger.
Papers
More filters
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.
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.
Journal ArticleDOI
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.
Journal ArticleDOI
Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model
Jay L. Banks,George A. Kaminski,Ruhong Zhou,Daniel T. Mainz,Bruce J. Berne,Richard A. Friesner +5 more
TL;DR: In this paper, a polarizable force field for peptides was developed using all-atom OPLS (OPLS-AA) nonelectrostatic terms and electrostatics based on a fluctuating charge model and fit to ab initio calculations of polarization responses.
Journal ArticleDOI
Stabilization of coiled-coil peptide domains by introduction of trifluoroleucine.
Yi Tang,Giovanna Ghirlanda,Nagarajan Vaidehi,Jeremy Kua,Daniel T. Mainz,William A. Goddard,William F. DeGrado,David A. Tirrell +7 more
TL;DR: The results suggest that fluorination of hydrophobic substructures in peptides and proteins may provide new means of increasing protein stability, enhancing protein assembly, and strengthening receptor-ligand interactions.