D
Diane Joseph-McCarthy
Researcher at Boston University
Publications - 67
Citations - 15431
Diane Joseph-McCarthy is an academic researcher from Boston University. The author has contributed to research in topics: Virtual screening & Population. The author has an hindex of 28, co-authored 59 publications receiving 14368 citations. Previous affiliations of Diane Joseph-McCarthy include Princeton University & Harvard University.
Papers
More filters
Journal ArticleDOI
All-atom empirical potential for molecular modeling and dynamics studies of proteins.
Alexander D. MacKerell,D. Bashford,M. Bellott,Roland L. Dunbrack,Jeffrey D. Evanseck,Martin J. Field,Stefan Fischer,Jiali Gao,H. Guo,S. Ha,Diane Joseph-McCarthy,L. Kuchnir,K. Kuczera,F. T. K. Lau,C. Mattos,Stephen W. Michnick,Thien H. Ngo,D. T. Nguyen,B. Prodhom,W. E. Reiher,Benoît Roux,M. Schlenkrich,Jeremy C. Smith,Roland H. Stote,John E. Straub,Masakatsu Watanabe,J. Wiórkiewicz-Kuczera,D. Yin,Martin Karplus +28 more
TL;DR: The results demonstrate that use of ab initio structural and energetic data by themselves are not sufficient to obtain an adequate backbone representation for peptides and proteins in solution and in crystals.
Journal ArticleDOI
Catalytic Domain Crystal Structure of Protein Kinase C-θ (PKCθ) * ♦
Zhang-Bao Xu,Divya Chaudhary,Stephane Olland,Scott Wolfrom,Robert M. Czerwinski,Karl Malakian,Laura Lin,Mark Stahl,Diane Joseph-McCarthy,Christina Benander,Lori Fitz,Rita Greco,William S. Somers,Lidia Mosyak +13 more
TL;DR: The PKCθ-staurosporine complex represents the first kinase domain crystal structure of any PKC isotypes to be determined and as such should provide valuable insight into PKC specificity and into rational drug design strategies for PKC θ selective leads.
Journal ArticleDOI
Investigation of MM-PBSA rescoring of docking poses.
TL;DR: The ability of a high-throughput MM-PBSA rescoring function to discriminate between correct and incorrect docking poses is investigated in detail and is expected to be general to use with any docking method.
Journal ArticleDOI
Computational approaches to structure-based ligand design
TL;DR: In this review, recent advances in computational methods for database searching and docking, de novo drug design, and estimation of ligand binding affinities are discussed.
Journal ArticleDOI
Structure-Based Optimization of Protein Tyrosine Phosphatase 1B Inhibitors: From the Active Site to the Second Phosphotyrosine Binding Site
Douglas P. Wilson,Zhao-Kui Wan,Weixin Xu,Steven J. Kirincich,Bruce Follows,Diane Joseph-McCarthy,Kenneth W. Foreman,Alessandro Moretto,Junjun Wu,Min Zhu,Eva Binnun,Yan-Ling Zhang,May Tam,David V. Erbe,James Tobin,Xin Xu,Louis Leung,Adam D. Shilling,Tam Steve Yik-Kai,Tarek S. Mansour,Jinbo Lee +20 more
TL;DR: In this paper, a structure-based optimization of novel PTP1B inhibitors by extension of the molecule from the enzyme active site into the second phosphotyrosine binding site is described.