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Impact of theoretical chemistry on chemical and biological sciences

Chemistry Nobel Prize — 2013

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Abstract

The Nobel Prize in Chemistry, 2013 has been awarded to Martin Karplus, Michael Levitt and Arieh Warshel for their studies on development of multi-scale models for complex chemical systems. This article introduces the readers to the theoreticalmethods developed for the study of complex chemical and biological systems and connects the works of the awardees to this vast area of research. The development of quantum chemistry (QC or QM) to study molecules at electronic level is briefly mentioned. The growth of methods based on classical physics to study large systems at the molecular level (MM) is discussed. The origin of hybridQM/MM techniques to perform multi-scale modelling is then presented. Further, the parallel development of molecular simulations, which connects the macroscopic and the microscopic world elucidating the dynamical properties of molecules, is introduced. Finally, the impact of theoretical chemistry on the advancement of our understanding of complex chemical and biological systems is highlighted.

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Authors and Affiliations

  1. Molecular Biophysics Unit, Indian Institute of Science, Bangalore, 560 012, India

    Saraswathi Vishveshwara

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  1. Saraswathi Vishveshwara
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Correspondence to Saraswathi Vishveshwara.

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Saraswathi Vishveshwara is a CSIR Emeritus Professor at the Molecular Biophysics Unit, IISc, Bangalore. Her broad field of interest has been computational biology. She has worked in the areas of quantum chemistry, molecular dynamics simulations and graph theory as applied to biological systems. Her group has developed network approaches to investigate functionally important amino acids in protein structures.

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Vishveshwara, S. Impact of theoretical chemistry on chemical and biological sciences. Reson 19, 347–367 (2014). https://doi.org/10.1007/s12045-014-0040-z

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  • DOI: https://doi.org/10.1007/s12045-014-0040-z

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