NOTICE: Due to a lapse in annual appropriations, most of this website is not being updated. Learn more.
Form submissions will still be accepted but will not receive responses at this time. Sections of this site for programs using non-appropriated funds (such as NVLAP) or those that are excepted from the shutdown (such as CHIPS and NVD) will continue to be updated.
An official website of the United States government
Here’s how you know
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.
PrepareForLeap: An automated tool for fast PDB-to-parameter generation
Published
Author(s)
Daniel R. Roe, Christina Bergonzo
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.
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 October 8, 2025)