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The Parasol Protocol for computational mutagenesis

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Title: The Parasol Protocol for computational mutagenesis
Authors: Aronica, PG
Verma, C
Popovic, B
Leatherbarrow, RJ
Gould, IR
Item Type: Journal Article
Abstract: To aid in the discovery and development of peptides and proteins as therapeutic agents, a virtual screen can be used to predict trends and direct workflow. We have developed the Parasol Protocol, a dynamic method implemented using the AMBER MD package, for computational site-directed mutagenesis. This tool can mutate between any pair of amino acids in a computationally expedient, automated manner. To demonstrate the potential of this methodology, we have employed the protocol to investigate a test case involving stapled peptides, and have demonstrated good agreement with experiment.
Issue Date: 4-May-2016
Date of Acceptance: 15-Mar-2016
URI: http://hdl.handle.net/10044/1/34558
DOI: https://dx.doi.org/10.1093/protein/gzw009
ISSN: 1741-0134
Publisher: Oxford University Press (OUP)
Start Page: 253
End Page: 261
Journal / Book Title: Protein Engineering Design & Selection
Volume: 29
Issue: 7
Copyright Statement: © The Author 2016. Published by Oxford University Press. All rights reserved.
Keywords: In silico mutation
Molecular dynamics
Chemical Sciences
06 Biological Sciences
Publication Status: Published
Conference Place: England
Appears in Collections:Chemistry
Biological and Biophysical Chemistry
Faculty of Natural Sciences