Our group develops and applies advanced computational algorithms and theoretical formalisms to tackle diverse problems in molecular biophysics, biochemistry, and physical chemistry. We seek an understanding of fundamental processes in organic and biological systems in molecular, atomisitic, and electronic detail. The theme of our research is to quantitatively describe how the thermal environment drives molecular and biomolecular motions (molecular dynamics) and then to examine how such motions might modulate physicochemical processes in nature and technology. Please visit our group webpage: (venkatramanilab.weebly.com) to find out about our active projects.

Students in the lab will be exposed to an interdisciplinary research environment with the opportunity to learn rigorous theoretical formalisms and state-of-the-art high performance computational tools. Computational methods include molecular modeling and simulations (coarse grained, atomistic, and hybrid quantum mechanics molecular mechanics) in conjunction with accelarated sampling strategies. Students will learn to describe processes such as charge transport, optical response of molecules, and energy flow in organic frameworks using the theory of open quantum systems within a reduced density matrix framework. Close collaboration with experimental colleagues is a crucial component of our research and helps us realize our goals. Students will be encouraged to develop an understanding of the latest experimental techniques associated with their research area with a view towards developing predictive algorithms and proposing novel experiments to probe emerging concepts

• Yadav, A., Paul, S. Venkatramani, R., Koti, A.S.R.
  Differences in the mechanical unfolding pathways of apo- and copper-bound azurins.
  Scientific Reports, 8:1989 (2018)
• Mandal, I., Paul, S., Venkatramani, R.
  Optical Backbone-Sidechain Charge Transfer Transitions in Proteins Sensitive to Secondary Structure and Modifications.
  Faraday Discussions, 207, 115 - 135 (2018)
• Prasad, S., Mandal, I., Paul, A., Mandal, B., Venkatramani, R., Swaminathan, R.
  Near UV-Visible Electronic Absorption Originating from Charged Amino Acids in a Monomeric Protein.
  Chemical Science, 8, 5416 (2017)
• Seth, C., Kaliginedi*, V., Suravarapu, S., Reber, D., Hong, W., Wandlowski, T., Lafolet, F., Broekmann, P., Royal, G., Venkatramani, R.
  Conductance in a Bis-Terpyridine Based Single Molecular Breadboard Circuit.
  Chemical Science, 8, 1576 (2016)
• Venkatramani, R., Wierzbinski, E., Waldeck, D. H., and Beratan, D. N.
  Breaking the simple proportionality between molecular conductances and charge transfer rates.
  Faraday Discussions, 174, 57 (2014)