Molecular Dynamics Simulations of 2D-layered Graphene Sheets with Tandem Repeat Proteins

Published: 2 April 2024| Version 1 | DOI: 10.17632/bcwm4wjzj9.1
Contributors:
Oguzhan Colak,
,
,

Description

Example simulation and output files of a 2D-layered composite with Graphene Oxide and Tandem Repeat Proteins. These files can be used as a template to run different combinations of 2D materials and proteins, as long as they are defined in OPLS-AA forcefield.

Files

Steps to reproduce

Ensure GROMACS 2023 or later and PACKMOL version 20.11.1 or later software packages are installed. Then, execute bash_run.sh script using the bash command.

Institutions

Pennsylvania State University

Categories

Composite Material, Tandem Repeat, Biopolymer, Structural Protein, Molecular Dynamics, Nacre, Layered Material, Graphene Oxide, 2D Nanomaterials

Licence