Organization of Bio-Molecules in Bulk and Over the Nano-Substrate: Perspective to the Molecular Dynamics Simulations

Abstract

The properties of bio-molecules are explicitly influenced by their organization in bulk and vicinity of substrate. Organization of bio-molecules can be of various kinds such as folded, unfolded, helix, swollen, globule, and so forth. These organizations of bio-molecule also depend on the local surrounding environmental conditions like temperature, solvency, adsorption, and encapsulation. Variation in environmental conditions helps to manipulate and control the organizations for the desired applications. Adsorption and encapsulation of bio-molecule over substrate have many applications in the area of drug delivery, design and development of bio-sensors, advance bio-separation process, etc. Molecular dynamics simulation is a very powerful tool to investigate the molecular structures, synthesis process and optimum properties, etc. A large number of efficient force field parameters and molecular dynamics simulators are available for large-scale simulation.