https://github.com/biomat-usp-rp/input-files-for-cg-simulations-of-polymers-and-bacterial-outer-membrane
Science Score: 13.0%
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Low similarity (2.9%) to scientific vocabulary
Repository
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- Host: GitHub
- Owner: BioMat-USP-RP
- Default Branch: main
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Metadata Files
README.md
Input-files-for-CG-simulations-of-polymers-and-bacterial-outer-membrane
This repository presents the parameters and input files for the coarse-grained (CG) molecular dynamics (MD) simulations of the interaction between four methylmethacrylate-based polymers (f-pDMAEMA, f-pMETAC, f-pMEDSAH, and f-pSPMA) and a bacterial outer membrane (OM) model for the Escherichia Coli:
-Input files for the unbiased and biased MD simulations of the systems (mdp files) using the GROMACS software.
-Topology files.
-Index files for generation of gmx mdrun input files.
-Equilibrated structures of the polymers f-pDMAEMA, f-pMETAC, f-pMEDSAH, and f-pSPMA, and the OM.
Owner
- Name: BioMat USP
- Login: BioMat-USP-RP
- Kind: user
- Location: University of São Paulo, campus Ribeirão Preto, Brazil
- Website: https://www.biomatsite.net/
- Repositories: 1
- Profile: https://github.com/BioMat-USP-RP
BioMat@usp develops computational tools for atomic-level biomolecular studies, focusing on multiscale simulations, parameterization, and SuAVE software.
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