Start
Jan 29, 2015 - 16:00
End
Jan 29, 2015 - 17:00
Venue
LC-301
Event Type
Speaker
Dr.Suman Chakrabarty Physical and Materials Chemistry Division CSIR-National Chemical Laboratory Pune.
Title
In silico molecular thermodynamics: Combining chemistry physics and computation to understand structure and function of biomolecules
Abstract : Nature has created a wide array of fascinating molecular machinery and their efficiency is unparalleled when compared to their man-made counterparts. Be it photosynthesis (conversion of light into chemical energy) or enzyme catalysis (speeding up difficult chemical reactions) or ion channels (filtration device with high degree of specificity) or self-assembly of small molecules into organized structures we have a lot to learn from biology! The need for a molecular level understanding of nature has been dramatically asserted by Richard Feynman: Everything that living things do can be understood in terms of the jiggling and wiggling of atoms. Following this ambitious approach my goal is to understand the complex biomolecular functions and properties from a molecular point of view. Using statistical mechanics based computational techniques we are able to connect the molecular interactions (energetics) to their structural thermodynamic and kinetic properties. The ultimate challenge is to obtain the underlying free energy surfaces for any (bio)chemical processes with quantitative accuracy and computational efficiency. In this talk I shall take up two extreme examples: where nature does things fascinatingly well and where it may go terribly wrong! The first part of my talk will deal with proton transport processes in a trans-membrane enzyme Cytochrome c Oxidase (CcO) which reduces oxygen (O2) to water in our respiratory cycle and uses the released energy to pump protons across the membrane. I shall discuss the importance of electrostatic interactions the dielectric heterogeneity of the protein interior and the role of internal water molecules therein. The second part of my talk will deal with the elusive problem of “prion propagation” and their aggregation into insoluble fibrils that cause a multitude of neurodegenerative disorders. I shall talk about our efforts in identifying the misfolded scrapie (PrPSc) form of a prion protein that is considered to infect the healthy cellular prions by inducing misfolding in them.Brief Bio: Dr. Suman Chakrabarty completed his MS+PhD program of IISc Bangalore 2009 under the supervision of Prof. Biman Bagchi. The topic of his thesis was computer simulation study of phase transition in soft-condensed matter systems. Later on he joined the group of Prof. Arieh Warshel in University of Southern California USA for postdoctoral research for the duration of 2009-2012. There he worked on electrostatic basis of structure-function correlation of complex biomolecular systems. He joined CSIR-NCL Pune in September 2012 first as a Quick Hire Fellow and then as Ramanujan Fellow . The broad area of his research is computational biophysical chemistry where the general goal is to connect molecular interactions to their functions and properties using statistical mechanics based tools. He is particularly interested in free energy calculation techniques and acceleration of rare events.
Note : Attendance is mandatory for CL702/ CL704 Participants.