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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