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Prince Xavier, PhD, MBA

Prince Xavier, PhD, MBA

Senior Director -Computational Chemistry, molecular & materials modeling, catalysis, new medicine discovery, drug design

Bengaluru, Karnataka

Dr. Prince Xavier is a scientist (computational chemist) in molecular chemistry, with more than 25 years of research experience in industry and in academia. His research interests are in the areas of computational chemistry, theoretical organic chemistry, cheminformatics, bioinformatics, chemogenomics and molecular modeling.

Dr. Xavier makes use of computational methods and models for the design of novel materials and catalysts, thermodynamic and kinetic profiling of organic and polymerization reactions, understanding the catalytic behaviour of enzymes and in designing and optimizing new molecules that could lead to new medicines/novel therapeutic agents (computer aided drug design - CADD), by the application of molecular mechanics, density functional theory (DFT), ab initio quantum mechanical and semi-empirical quantum mechanical methods. Dr. Xavier hails from Cochin, India, and has worked with organizations and institutes of international repute.

Core competencies of Dr. Xavier include molecular modeling using ab initio quantum mechanical, molecular mechanics, hybrid QM-MM, semi-empirical and DFT calculations for the determination of electronic interactions, binding affinity, free energy, etc., in chemical and biological systems, using various software packages like Gaussian, NWChem, Schrödinger Maestro (Jaguar, Qsite, Glide, Prime, Liaison, QikProp, MacroModel, BioLuminate, Materials Science Suite, etc.), VASP, MedeA Materials Design, Dassault Systèmes (Accelrys) Materials Studio and Discovery Studio, Autodock, SYBYL (FlexX, UNITY, CoMFA, BioPolymer, CombiLibMaker, DVS-solutions etc.), GAMESS, CHARMM, AMBER, Spartan, CCDC Mercury, ConQuest, Mogul, IsoStar, Insight II, Mmol, MOPAC, PCMODEL etc.


  • Chief Scientist (Allesh Biosciences Labs Pvt. Ltd.)
  • Staff Scientist - Corporate Research & Development - Computational Chemistry and Materials Modeling (SABIC Corporate Research and Development)
  • Head - Chemoinformatics & Computational Chemistry (AVESTHAGEN LIMITED)
  • Visiting Faculty in Bioinformatics, Postgraduate Departments of Lifesciences and Biotechnology (Mount Carmel College, Bangalore)
  • Senior Director - Computational Chemistry, Molecular and Materials Modeling (Allesh Biosciences Labs Pvt. Ltd.)


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