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Structure-Function of Biomolecules
Catalytic mechanism of enzymes and organometallic catalysts
Role of conserved water molecules in protein structure and activity
Development to computational methods to study protein allostery
Conformational Dynamics of
Peptides
Free energy landscapes and conformational dynamics of peptides
Role of weak interaction in peptide having high conformational bias
Plausible mechanistic pathways for oligomerization of IDP peptides
Computer Aided Drug Design
Importance of receptor protonation states in ligand-protein interaction
Structure based virtual screening incorporating receptor flexibilit
y
Development of 2D-QSAR model for ligand based drug designing
Computational Design of Biocatalyst
Design of efficient biocatalyst improving natural product biosynthesis
Computational engineering of enzyme to produce long chain chemicals
Feature extraction and predict enzymatic activity from sequence space
Design of Bio-synthetic Pathways
Identification of biological pathways for natural product biosynthesis
Critical assessment and risk mitigation of the pathways to improve flux
Debottleneck and optimize reaction steps to improve product yield
Informatics and Data Management
Development of web based application for database searching
First line of contact in developing centralized informatics platform
Lab data managerial experience for integrated LIMS systems