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Volume 10, Issue 8 (Suppl)

J Proteomics Bioinform, an open access journal

ISSN: 0974-276X

Structural Biology 2017

September 18-20, 2017

International Conference on

Structural Biology

September 18-20, 2017 Zurich, Switzerland

Jaydeb Chakrabarti et al., J Proteomics Bioinform 2017, 10:8(Suppl)

DOI: 10.4172/0974-276X-C1-0100

Microscopic calculation of conformational thermodynamics in bio-macromolecular complexes

Jaydeb Chakrabarti

and

Mahua Ghosh

S N Bose National Centre for Basic Sciences, India

he microscopic basis of connection between protein conformation and function is a fundamental challenge. Recent

experiments show the importance of conformational changes in providing stability to protein complexes. The changes in

conformational state have both enthalpy and entropic components. It has been possible to quantify the entropy changes due

conformational changes from nuclear magnetic resonance data. Here we show microscopic calculation of both the enthalpy

and entropy contribution while protein conformations change from the equilibrium distribution of the dihedral angles of

proteins. We have shown that the free-energetically destabilized and entropically disordered residues in each conformation

compared to a reference conformation act as binding residue in the given conformation. Here we show that this principle

can: 1. ascertain ligand binding of a protein in different conformations, 2. supplement the structure of missing fragments in a

protein and 3. serve as a guideline for allosteric changes. All these applications point to tune protein in-silico which would help

to design functional materials with protein as building blocks.

Biography

Jaydeb Chakrabarti is a Theoretical Physicist trained in condensed matter physics. He considers statics and dynamics of soft matter systems including bio-

macromolecules. The theoretical methods used in these studies are: (1) Computer simulations based on Molecular Dynamics, Monte Carlo and Brownian Dynamics,

(2) Mean field calculations based on classical density functional theories. The goal of his researches is to relate macroscopic properties to microscopic motions.

jaydeb@bose.res.in

Figure1:

Residue wise data from microscopic calculation of

conformational entropy (red: disordered; green: ordered)