A new high-level Python interface for MD simulation using GROMACS
The roots of the molecular simulation application can be traced back to physics where it was applied to simplified hard-sphere systems [1]. … Keep Reading
A new high-level Python interface for MD simulation using GROMACS
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” »