Computer-aided molecular modeling and molecular design, Structure-activity relationships, Conformational analysis.
Molecular modeling is a collective term that refers to theoretical methods and computational techniques to model or mimic the behavior of molecules. The techniques are used in the fields of computational chemistry and computational biology for studying molecular systems ranging from small chemical systems to large biological molecules. Currently, applications in the following areas are of special concern: Molecular dynamics (MD) simulations and quantum chemical calculations on the stability of guest-cyclodextrins inclusion complexes, and Quantitative Structure-Activity Relationship (QSAR) studies of DHFR inhibitors used for tuberculosis treatment.
Doctoral Thesis Supervised
International Journal Publications