Bioinformatics Softwares,Concepts,Articles,Career & More

Category archive

Molecular dynamics

Tutorial: Molecular dynamics (MD) simulation using Gromacs

in Molecular dynamics/Softwares/Tools by

Gromacs [1] is one of the most widely used software for molecular dynamics (MD) simulation of macromolecules. One of the previous articles, explains the installation of Gromacs on Ubuntu. This article is about the execution of Gromacs simulating a simple protein. This is a simple tutorial for MD simulation of a protein. Continue reading “Tutorial: Molecular dynamics (MD) simulation using Gromacs” »

A new high-level Python interface for MD simulation using GROMACS

in Algorithms/Bioinformatics News/Molecular dynamics/Softwares/Tools by

The roots of the molecular simulation application can be traced back to physics where it was applied to simplified hard-sphere systems [1]. This field of molecular simulation study has gained a lot of interest since then and applied to perform simulations to fold small protein at multi-microsecond scale [2-4], predict functional properties of receptors and to capture the intermediate¬†transitions of the complex [5], and to study the movement and behavior of ligand in a binding pocket and also to predict interactions between receptors and ligands [6,7]. Continue reading “A new high-level Python interface for MD simulation using GROMACS” »

Go to Top