Charles M. Weeks

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Background: Vancomycin and related glycopeptide antibiotics exert their antimicrobial effect by binding to carboxy-terminal peptide targets in the bacterial cell wall and preventing the biosynthesis of peptidoglycan. Bacteria can resist the action of these agents by replacing the peptide targets with depsipeptides. Rational efforts to design new agents(More)
Author(s) of this paper may load this reprint on their own web site or institutional repository provided that this cover page is retained. Republication of this article or its storage in electronic databases other than as specified above is not permitted without prior permission in writing from the IUCr. Computational and data grids represent an emerging(More)
Shake-and-Bake is an ab initio direct method for solving the crystallographic phase problem. Its most distinctive feature is the repeated alternation of reciprocal-space phase refinement with a complementary real-space process that seeks to improve phases by applying constraints. The Shake-and-Bake philosophy has been implemented in two independent computer(More)
beta-ketoacyl (acyl carrier protein) reductase (beta-k-ACPR) enzymes are essential to fatty acid synthesis in bacteria. The analyses revealed the most primitive member of the beta-k-ACPRs family was a NADP reductase where NADP was recognised by a Thr residue in the beta2alpha3 turn. Aromatic residue stacking at the dimer interface and a previously(More)
The computer program SnB implements a direct-methods algorithm, known as Shake-and-Bake, which optimizes trial structures consisting of randomly positioned atoms. Although large Shake-and-Bake applications require signi®cant amounts of computing time, the algorithm can be easily implemented in parallel in order to decrease the real time required to achieve(More)
Developing and maintaining a large software package is a complex task. Decisions are made early in the design process that aaect i) the ability of a user to eeectively exploit the package and ii) the ability of a software engineer to maintain it. This case study discusses issues in software development and maintainability of a scientiic package called SnB 1(More)
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