K
Kun Xu
Researcher at University of Rochester
Publications - 3
Citations - 289
Kun Xu is an academic researcher from University of Rochester. The author has contributed to research in topics: Active site & Virtual screening. The author has an hindex of 3, co-authored 3 publications receiving 273 citations.
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Journal Article
Successful molecular dynamics simulation of the zinc-bound farnesyltransferase using the cationic dummy atom approach
TL;DR: The problems that occurred in the conventional MD simulations of the zinc-bound FT are reported and a solution to these problems is reported by employing a simple method that uses cationic dummy atoms to impose orientational requirement for zinc ligands.
Journal ArticleDOI
EUDOC: a computer program for identification of drug interaction sites in macromolecules and drug leads from chemical databases.
TL;DR: An automated computer docking program, EUDOC, is reported herein for prediction of ligand–receptor complexes from 3D receptor structures, including metalloproteins, and for identification of a subset enriched in drug leads from chemical databases.
Journal ArticleDOI
Discovery of a new inhibitor lead of adenovirus proteinase: steps toward selective, irreversible inhibitors of cysteine proteinases
Yuan Ping Pang,Kun Xu,Thomas M. Kollmeyer,Perola Emanuele,William J. McGrath,Dave T. Green,Walter F. Mangel +6 more
TL;DR: In silico screening of a chemical database for inhibitors of human adenovirus cysteine proteinase (hAVCP) identified 2,4,5,7‐tetranitro‐9‐fluorenone that selectively and irreversibly inhibits hAVCP in a two‐step reaction.