Vijayaraj Ramadoss 
Centre National de la Recherche Scientifique Postdoc

Phone :     +33-(0)3-83-68-43-96
Fax :         +33-(0)3-83-68-40-97
E-mail :

Biographical sketch

Vijayaraj RAMADOSS was born in Pondicherry, India in 1981. He received his bachelor’s degree in chemistry from the University of Madras in 2001. He worked as a chemist in a chemical industry from 2001 to 2003. He obtained his master’s degree in Bioinformatics from the University of Madras in 2005. He worked as a research assistant in a industry sponsored project for two years at CSIR-Central Leather Research Institute, Chennai. He received his PhD from the University of Madras under the guidance of Dr. V. Subramanian in 2013. He defended his PhD thesis entitled “Computational studies on the structure, stability and drug transport properties of cyclic peptide based nanotubes”. During his PhD, he spent two years at Ghent University as a Erasmus Mundus doctoral exchange student. He worked as a postdoctoral researcher in LAAS-CNRS and INSA-TOULOUSE during 2012-2014. In 2015, he joined as a CNRS postdoc in the group of Prof. Christophe Chipot. He is now focused on the free energy calculations on protein systems with a view to identify regions in the protein that could enhance the thermal stability upon mutation.

Research areas
Modeling of biomolecular interactions, Free energy calculations of biological systems. Computational redesigning of enzyme specificity, Multidimensional quantitative structure activity relationship.

Selected publications
  1. Vijayaraj, R.; Subramanian, V.; Chattaraj, P. K. Comparison of Global Reactivity Descriptors Calculated Using Various Density Functionals: A QSAR Perspective. Journal of Chemical Theory Computation 2009, 5(10), 2744–2753.
  2. Vijayaraj, R.; Lakshmi Vasavi Devi, M. ; Subramanian, V.; Chattaraj, P. K. 3D-QSAR studies on the inhibitory activity of trimethoprim analogues against Escherichia coli dihydrofolate reductase. Chemical biology & drug design 2012, 79(6), 935-942.
  3. Vijayaraj, R.; Van Damme, S.; Bultinck, P. ; Subramanian, V. Molecular Dynamics and Umbrella Sampling Study of Stabilizing Factors in Cyclic Peptide based Nanotubes. Journal of physical chemistry B 2012, 116(33), 9922-9933.
  4. Vijayaraj, R.; Van Damme, S.; Bultinck, P. ; Subramanian, V. Structure and Stability of Cyclic Peptide Based Nanotubes: a molecular dynamics study of the influence of amino acid composition. Physical Chemistry Chemical Physics 2012, 14, 15135-15144.
  5. Vijayaraj, R.; Van Damme, S.; Bultinck, P. ; Subramanian, V. Theoretical studies on the transport mechanism of 5-Fluorouracil through cyclic peptide based nanotubes. Physical Chemistry Chemical Physics 2013, 15, 1260-1270.

Recent publications

Water-Controlled Switching in Rotaxanes
Shuangli Du; Haohao Fu; Xueguang Shao; Christophe Chipot; Wensheng Cai;
The Journal of Physical Chemistry C (2018) 122 (16): 9229-9234

Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA
Hong Zhang; Hugo Gattuso; Elise Dumont; Wensheng Cai; Antonio Monari; Christophe Chipot; Francois Dehez;
Molecules (2018) 23 (2): 129-
BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations
Haohao Fu; James C. Gumbart; Haochuan Chen; Xueguang Shao; Wensheng Cai; Christophe Chipot;
Journal of Chemical Information and Modeling (2018) 58 (3): 556-560


- Renewal of the Laboratoire International Associé CNRS-University of Illinois at Urbana-Champaign on November 2016
- An update of ParseFEP is available in the latest version of VMD.
- 新的分子动力学讲义 (Dissemination).


Laboratoire International Associé
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