Dr. Ajay Kumar Singh

Ph.D (Bioinformatics- UPTU, Lucknow)
M.Tech (Bioinformatics – I.I.I.T. Allahabad)
Associate Professor
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Areas of Expertise/Research interest:

Biological Databases, Computer aided drug-designing, Computational Biology, Immunoinformatics, Next generation sequencing data Analysis, Cancer informatics. 

Dr. Ajay Kumar Singh completed Ph.D in Bioinformatics from U.P.T.U, Lucknow, M.Tech. in Bioinformatics from I.I.I.T, Allahabad and M.Sc. Biotechnology from C.S.J.M. University, Kanpur. He has published research papers and Book chapters in national and international level. He is associated with DBT networking project as Co-PI Since his earlier working place. He is also the life member/ member of several national and International Associations like UPASTA, IACSIT [International Association of Computer Science and Information Technology], Singapore, World Academy of Science, Engineering and Technology, International association of Engineers, Hong Kong. He has been Invited for talk in “International Conference and Exhibition on Computer Aided Drug Design & QSAR” during October 29-31, 2012, USA. He has been invited for several national and International conferences for his research work. He was earlier associated with Amity University Uttar Pradesh, Lucknow.

Dr. Asheesh Shanker

Ph.D. (Bioinformatics, Banasthali University, India)
Associate Professor

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Areas of Expertise/Research interest:

Data mining, Database and Server Development, Evolutionary Analysis

Dr. Asheesh Shanker received postdoctoral training at University of Lausanne, Switzerland and is actively involved in bioinformatics teaching/research since last several years. He published a number of research papers in peer-reviewed journals of national & international repute and also authored/co-authored 3 books.

R.S. Rathore
PhD (IISc, Bangalore)
PDF (Univ Texas at Galveston Tx, USA)


Rathore obtained M.Sc. (1990) from Vikram University and M. Phil (1991) from Devi Ahilya University Indore. During 1991-99, he worked in the area of protein de novo design for PhD at Indian Institute of Science, Bangalore. His postdoctoral work was on miniprotein design using conformation ensemble strategy at the University of Texas (Medical Branch), Galveston, Tx, USA.

Dr. Rathore earlier worked in Schrödinger Inc.(USA), University of Hyderabad, TIFR and other places. He is an adviser to Institute of Bioinformatics and Computational Biology (IBCB) Visakhapatnam, India and also to few pharmaceutical companies. Dr. Rathore has extensively lectured and provided hands-on training to about 5000-faculties, teachers, scientist, and students in the field of computational modeling and molecular drug discovery area at India and abroad. His main interests are QM/MM-based Free Energy Perturbation for lead optimizations and computational design of biologics.

Representative Recent Publications (Total-78):

  • Gunasekar R et al. J Org Chem. (American Chemical Society) 2015, 80, 12351-8. Tuning the Electronic Properties of 2-Cyano-3-phenylacrylamide derivatives. (IF - 5.0)
  • M. Rami Reddy*, R. S. Rathore*, Mark Erion, et al. Current Pharmaceutical Design (Bantham) 2014, 20, 3323-3337. Free Energy Calculations to Estimate Ligand-Binding Affinities in Structure-Based Drug Design (IF - 3.8)
  • R. S. Rathore* et al. Current Pharmaceutical Design (Bantham) 2013, 19, 4674-86. Advances in Binding Free Energies Calculations: QM/MM-Based Free Energy Perturbation Method for Drug Design (IF - 3.8) 
  • R.S. Rathore et al. Journal of Computational Chemistry (Wiley) (2011). 32, 2097-2103.Minimum MD Simulation Length Required to Achieve Reliable Results in Free Energy Perturbation Calculations: Case Study of Relative Binding Free Energies of Fructose-1,6-Bisphosphatase Inhibitors (IF - 4.0) 
  • R.S. Rathore* et al. CrystEnggComm. (Royal Society of Chemistry) (2011) 13, 5234-5238. Statistical descriptors to measure the effectiveness of hydrogen bonding groups and example of ether oxygen (IF - 4.0)

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