gRINN: a tool for calculation of residue interaction energies and protein energy network analysis of molecular dynamics simulations.

Abstract:

:Atomistic molecular dynamics (MD) simulations generate a wealth of information related to the dynamics of proteins. If properly analyzed, this information can lead to new insights regarding protein function and assist wet-lab experiments. Aiming to identify interactions between individual amino acid residues and the role played by each in the context of MD simulations, we present a stand-alone software called gRINN (get Residue Interaction eNergies and Networks). gRINN features graphical user interfaces (GUIs) and a command-line interface for generating and analyzing pairwise residue interaction energies and energy correlations from protein MD simulation trajectories. gRINN utilizes the features of NAMD or GROMACS MD simulation packages and automatizes the steps necessary to extract residue-residue interaction energies from user-supplied simulation trajectories, greatly simplifying the analysis for the end-user. A GUI, including an embedded molecular viewer, is provided for visualization of interaction energy time-series, distributions, an interaction energy matrix, interaction energy correlations and a residue correlation matrix. gRINN additionally offers construction and analysis of Protein Energy Networks, providing residue-based metrics such as degrees, betweenness-centralities, closeness centralities as well as shortest path analysis. gRINN is free and open to all users without login requirement at http://grinn.readthedocs.io.

journal_name

Nucleic Acids Res

journal_title

Nucleic acids research

authors

Serçinoglu O,Ozbek P

doi

10.1093/nar/gky381

subject

Has Abstract

pub_date

2018-07-02 00:00:00

pages

W554-W562

issue

W1

eissn

0305-1048

issn

1362-4962

pii

5003454

journal_volume

46

pub_type

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