Roe, D.
and Bergonzo, C.
(2022),
PrepareForLeap: An automated tool for fast PDB-to-parameter generation, Journal of Computational Chemistry, [online], https://doi.org/10.1002/jcc.26847, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=934240
(Accessed December 26, 2024)
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PrepareForLeap: An automated tool for fast PDB-to-parameter generation
Published
Author(s)
Daniel R. Roe,
Abstract
Setting up molecular dynamics simulations from experimentally determined structures is often complicated by a variety of factors, particularly the inclusion of carbohydrates, since these have several forms which can be linked in a variety of ways. Here we present a stand-alone tool implemented in the widely-used software CPPTRAJ that can be used to automate building structures and generating a "ready to run" parameter and coordinate file pair. This tool automatically identifies carbohydrate form, chirality, linkage, and functional groups, and performs topology modifications (e.g. renaming residue/atom names) required to build the final system using state of the art GLYCAM force field parameters. It will also generate the necessary commands for bonding carbohydrates and creating any disulfide bonds.Citation
Journal of Computational Chemistry
Pub Type
Journals
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Keywords
Molecular dynamics, System preparation, Amber, CPPTRAJ, Carbohydrates
Citation
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Created March 23, 2022, Updated November 29, 2022