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Computational Chemistry: Recent Trends

Dr. Nancy Agens, Head,

Technical Operations, Phdassistance

info@phdassistance.com

I. INTRODUCTION

In the contemporary times, understanding

the technicalities of chemical analysis which

includes Information regarding the

properties of molecules or simulated

experimental results defined for solving

practical chemical problems, in all of these,

computational chemistry plays an extremely

pivotal role for deriving fundamental

knowledge on various chemical aspects

related to practical day to day problems.

Various computer software are being used

for computational chemistry such as

Spartan, MOPAC, Sybyl etc having ability

for simulating large chemical problems

involving laborious mathematical

calculations and Research analysis.

Computational Chemistry exhibits a plethora

of applications derived from day to day life

situations. For instance, the schrodinger

equation is the basis for most of the

computations that physical chemistry

incorporates. It becomes extremely difficult

to accurately determine the electronic

structure determinations, geometry

optimizations etc. Using computational

chemistry, solutions to various practical

problems can be easily achieved.

Computational chemistry is also widely used

in the pharmaceutical industry to explore the

interactions of potential drugs with

bimolecular, for example by docking a

candidate drug into the active site of an

enzyme. It is used to investigate the

properties of solids (e.g. plastics) in

materials science, and to study catalysis in

reactions important in the lab and in

industry. (Lewars and Errol, 2003).

Generally two approaches are implied in

computational chemistry which includes ab-

initio methods based on quantum mechanics,

attempting the rigorous and non-empirical

evaluation of various terms employed. The

other branch, semi-empirical methods,

avoids even attempting the evaluation of the

integrals involved; instead they are replaced

with approximations (Schleyer and Paul,

1998). Ab-initio is a group of methods in

which molecular structures can be calculated

using nothing but the Schrodinger equation,

the values of the fundamental constants and

the atomic numbers of the atoms present

(Atkins et. al, 1991). Similarly, semi-

empirical techniques use approximations

from experimental data to provide the input

into the mathematical models. Ultimately,

the contribution of each of these in solving

computational chemical problems is

infinitely many and one cannot be realized

without the presence of the other.

However, a lot of disadvantages pertain to

the use of computational chemistry. Ab-

initio method though is widely used for a

broad range of systems; however, It does not

depend on experimental data and provide

pre-determined results in calculating of

transition and excited states (Froudakis and

Georg, 2002). On the other hand, semi-

empirical methods are less rigorous and

computationally less demanding than ab-

initio, being simple and primitive to use.

Recently, a third approach for understanding

the basis of computational chemistry is

being followed through molecular

mechanics as it may be defined as the fastest

mode of computation and region-specifically

used for molecules as large as enzymes.

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Having ability for solving various problems

related to the conventional approaches, this

may be extremely helpful for achieving

undetermined results in the field of

computation chemistry in the near future.

In recent years, advances in computer

visualization capabilities make it possible

for computational experts for drawing

viable conclusions obtained from

experimental results; along with the ability

to present the complex analyses in readily

understandable manner is yet another

challenge for research analysts. Be it

pharmaceutical industry, medicare ,

chemical or bio informatics all of these

employ heavy computational procedures

and calculations for achieving the

objectives as specified. Undoubtedly, the

digital computer being the instrument of the

‘computational chemist’, workers in the

field have advantage of this progress to

develop and apply new theoretical

methodologies at a similarly astonishing

pace and this is likely to be achieved in the

near future using the art of ‘computational

chemistry’ ( Cramer and Christopher, 2013)

REFERENCE

1. Lewars, E., 2003. Computational chemistry. Introduction

to the theory and applications of molecular and quantum

mechanics, p.318.

2. von Ragué Schleyer, P., 1998. Encyclopedia of

computational chemistry.

3. Smith, A.B., Strongin, R.M., Brard, L., Furst, G.T.,

Atkins, J.H., Romanow, W.J., Saunders, M., Jiménez-

Vázquez, H.A., Owens, K.G. and Goldschmidt, R.J.,

1996. Synthesis and characterization of the first C70O

epoxides. Utilization of 3He NMR in analysis of

fullerene derivatives. The Journal of Organic Chemistry,

61(6), pp.1904-1905.

4. Froudakis, G.E., 2002. Hydrogen interaction with carbon

nanotubes: a review of ab initio studies. Journal of

physics: condensed matter, 14(17), p.R453.

5. Cramer, C.J., 2013. Essentials of computational

chemistry: theories and models. John Wiley & Sons.