Ab initio Protein Structure Prediction
- Elastomeric Polymer Networks
(Crosslinked Network, Fiber Network and Thermoplastic Elastomer morphologies)
Our approach developed incorporates primary molecular structural aspects into the theoretical and computational formulations, leading to accurate and objective stress-strain-orientation relationships.
- Polymer Phase Transitions
This aspect involves computational and theoretical analysis of :
Collapse Transitions of Co-polymers,
Crystallization in Polymers with Additives.
This research considers the prediction of the three-dimensional
structure of a protein molecule, using only the information on the amino-acid sequence of the protein.
The initial work in progress, involves generating initial structures via Monte-Carlo methods,
followed by energy minimization methods.
Biodegradable Polymers from Renewable Resources
Biodegradable polymers such as poly(l-lactic) acid obtained from non-petrochemical resources such as renewable, agricultural sources, are of immense importance, especially for high volume applications, such as fibers and films. This work aims at designing and synthesizing value added polymers. This work is being carried out under CSIR's (Councl for Scientific and Industrial Research, India) NMITLI (New Millenium Initiative for Technological Leadership in India) Scheme.
Work involves synthesis, processing and solid state polymerization for Value-Added Biodegradable Lactic Acid Polymers and their Nanocomposites.
Other Active Research Interests:
Coarse Graining and Primitive Path Analyses of Polymer Melts , Molecular Thermodynamics, particularly in the area of separation of lactic acid from its fermentation broth.
- Vimal Katiyar and Hemant Nanavati, Polylactic acid-clay nanocomposites and process for preparing them, Indian Patent Application No. 677/MUM/2007.
- Vimal Katiyar and Hemant Nanavati, Method for producing lactic acid polymers of high crystallinity and molecular weight, Indian Patent Application No. 678/MUM/2007.
- Vimal Katiyar and Hemant Nanavati Polylactic acid-clay nanocomposites by lactide polymerization in clays, Indian Patent Application No. 679/MUM/2007.
- Kapileswar Nayak, Sushanta Das and Hemant Nanavati*, “Elasticity and Photoelasticity Relationships of PET Fiber Networks by Molecular Simulations”, J. Chem. Phys. 128, 014902, 2008.
- Ashok Kumar Dasmahapatra, Hemant Nanavati, and Guruswamy Kumaraswamy, Pathway to copolymer collapse in dilute solution: Uniform versus random distribution of comonomers, J. Chem. Phys., 127, 234901, 2007.
- Ashok Kumar Dasmahapatra Guruswamy Kumaraswamy Hemant Nanavati, Collapse Transition in Random Copolymer Solutions, Macromolecules, 39 (26), 9621 -9629, 2006.
- G Porwal, S Jain, SD Babu, D Singh, H Nanavati, S Noronha, Protein structure prediction aided by geometrical and probabilistic constraints, J Comput Chem. 2007 Sep 28(12):1943-52.