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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” »

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Basic Concept of Multiple Sequence Alignment

Multiple Sequence Alignment (MSA) is a very basic step in the phylogeny analysis of organisms. In MSA, all the sequences under study are aligned together pairwise on the basis of similar regions with in them.  The major goal of MSA pairwise alignment is to identify the alignment that maximizes the protein sequence similarity. Keep Reading

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