Protocol for the development of coarse-grained structures for macromolecular simulation using GROMACS.

ABSTRACT: Coarse-grained simulations have emerged as a valuable tool in the study of large and complex biomolecular systems. These simulations, which use simplified models to represent complex biomolecules, reduce the computational cost of simulations and enable the study of larger systems for longer periods of time than traditional atomistic simulations. GROMACS is a widely used software package for performing coarse-grained simulations of biomolecules, and several force fields have been developed specifically for this purpose. In this protocol paper, we explore the advantages of using coarse-grained simulations in the study of biomolecular systems, focusing specifically on simulations performed using GROMACS. We discuss the force fields required for these simulations and the types of research ques

SUBMITTER: Niranjan V 

PROVIDER: S-EPMC10399882 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature