About Molecular Simulations 

Molecular Simulations (MS) are computational tools with statistical and quantum mechanical basis. These include molecular dynamics, Monte Carlo, ab initio approaches related to simulation, multiscale and coarse graining methods. MS has emerged to be of considerable support for researchers in engineering and basic sciences for verifying molecular-based theories and for deriving insight into the molecular principles underlying various processes. Some of the prominent applications range over drug design, study of molecular self-assembly, catalysis, materials design, bio-informatics, separations, oil and gas processing, energy storage, study of diseases etc. MS can complement experimental research by predicting behaviour and offering appropriate understanding for better design of experimental investigations that can otherwise prove to be considerably complex undertaking and significantly expensive. MS is transforming to be an increasingly reliable and insightful tool for fundamental research as well as for enabling refinements in a wide variety of practical applications.

Starting in the 1950s, MS methods were applied to the simplest hypothetical systems, handling equations that were already difficult to solve analytically. Over the ensuing decades, with consistent advancements in simulation techniques and a simultaneous growth of computational power, MS transformed into a significant tool applied in the study of realistic and increasingly complex systems.

Use of Molecular Simulations 

MS are now used to reliably predict macroscopic properties of complex systems, and to gain insights on the molecular-level behaviour that corresponds to those observable properties. The robust techniques and better analytical utility of MS allow studies over different time and length scales, and isolation of influences of individual parameters on macroscopic properties. Thus, MS complement the experimental research by offering better starting points for actual experimental studies, which can be both time-consuming and expensive. Developments in MS are occurring with rapidity today, leading to continuous expansion of the research avenues, creation of newer potential applications.