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Lydia Rhyman
Lydia Rhyman

In 1998, the Nobel Prize in Chemistry was awarded to John A. Pople and Walter Kohn for their development of computational methods in quantum chemistry. Ever since this outstanding breakthrough, Computational Chemistry has rejuvenated and is paving the  way in all spheres of Science. But what is Computational Chemistry?


An exciting journey to Computational Chemistry


We are living in an era where technology is invading all aspects of life. Enormous progress has been made in the scientific community, thanks to the rapid advancement of computers.


Computational Chemistry is a branch of chemistry where chemists do not have to wear the lab-coat to be able to carry out research!


Those  of you who are not well acquainted with  this field  may be wondering how that is  possible. Well,computational chemists make use of computers to model compounds, simulate and predict feasibility of reactions, among other things.


What is interesting about this field is that it may be considered  ‘green’, as it does not  use  any chemicals. Let’s  take an example: when you try to synthesise a compound, you  don’t actually know the feasibility of the reaction, and most of the time you might end up with an unexpected product.


Nowadays, using  Computational Chemistry, one can even predict the feasibility of the reaction at microscopic level before carrying out the ‘real’ experiment in the lab. In addition, it’s no  big deal to mimic experimental conditions for a computational chemist. Indeed, effects of solvent, temperature and pressure can also be taken into account during the computations.

Take a look at the video below ” RSC Computational Chemistry” by the Royal Society of Chemistry and learn more:

Computational chemists are providing deeper and more exquisite details on complex reactions which cannot be assessed by experimentalists alone. The ‘cross-fertilization’ between theory and experiment has immensely accelerated progress in all areas of chemistry.

Computational Chemistry has gained popularity over the years, becoming  afundamental tool in research so  that the 2013 Nobel Prize in Chemistry was awarded to three computational chemists – Martin Karplus, Michael Levitt and Arieh Warshel – “for the development of multiscale models for complex chemical systems”.

These three pioneers took chemistry into cyberspace by marrying the two worlds of classical and quantum mechanics. Basically, this  means that only the atoms which are involved in a specific reaction, such as the target protein interacting with a drug, are performed by quantum theoretical computations, while the rest of the complex structure of the protein is modelled using less demanding classical physics.


Chemistry remains an experimental science but predictions by theory are becoming so much more powerful these days that emphasis is laid on Computational Chemistry before experimenting. It  has made unsolvable problems solvable.


“The Nobel Prize in Chemistry 2013 – Press Release”. Nobel Media AB 2013. Web. 12 Mar 2014.