2018
Force fields in Molecular Dynamics
10
Apr
Molecular dynamic simulation is a technique to study structure-to-function relationship of macromolecules, mimicking real-life motion of atoms and molecules. MD is now a well accepted and widely used technique to get into the bottom of protein structures and dynamics to study ligand binding, problems related to protein denaturation, enzyme reaction mechanisms and protein re-folding. But [...]
CHEMOINFORMATICS: UNDERSTANDING BIOMOLECULES
08
Mar
Chemoinformatics is an application of computational molecular science to solve chemical problem by manipulating chemical structural information of compounds. It is a distinct discipline which combines Physics, Chemistry, Biology, Biochemistry, mathematics, Statistics and Information technlogy. The goal of chemoinformatics is to gather information by analzing, stimulating and modelling of chemical structure either in 2D or […]
Molecular modelling and dynamics/simulations article
08
Mar
The jiggling wiggling of the atoms is the basis for the existence of the life and understanding this nature of the atomic particles and various laws and phenomenon governing these is a herculean job. As Albert Einstein eloquently said once, “Nature did not deem it her business to make the discovery of her laws easy [...]