NMR refinement and peptide folding using the GROMACS software.
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ABSTRACT:
SUBMITTER: Sinelnikova A
PROVIDER: S-EPMC8131288 | biostudies-literature | 2021 May
REPOSITORIES: biostudies-literature
Publications
NMR refinement and peptide folding using the GROMACS software.
Sinelnikova Anna A Spoel David van der DV
Journal of biomolecular NMR 20210328 4-5
Nuclear magnetic resonance spectroscopy is used routinely for studying the three-dimensional structures and dynamics of proteins and nucleic acids. Structure determination is usually done by adding restraints based upon NMR data to a classical energy function and performing restrained molecular simulations. Here we report on the implementation of a script to extract NMR restraints from a NMR-STAR file and export it to the GROMACS software. With this package it is possible to model distance restr ...[more]
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