General Purpose Coarse-Grained Force Field

A Martini model of bacterial cell wall peptidoglycan is now available, thanks to the nice work of Vaiwala et al. Download the files here!

Any queries regarding the model should be addressed to the authors (see below). 

 

The zip-archive contains the forcefield parameters (.itp) files and the structure (.gro) files of the single, 7, and 21 chains conformer for the peptidoglycan layer of the bacterial cell envelope, along with the README file. The details for the parameterization can be found in:

 

Rakesh Vaiwala, Pradyumn Sharma, Mrinalini Puranik, K. Ganapathy Ayappa. Developing a Coarse-Grained Model for Bacterial Cell Walls: Evaluating Mechanical Properties and Free Energy Barriers, J. Chem. Theory Comput. 2020, 16, 8, 5369–5384