Computational Research Experience

Quantum Mechanical (QM) simulations of surface chemistry
        Hydrocarbon reactions on 2nd and 3rd row late transition metals
        Electrocatalysis of direct methanol fuel cells
        STM-induced reactions of small molecules

QM simulation of homogeneous catalytic reactions
        Methane activation using Pt catalysts in concentrated sulfuric acid

Molecular Dynamics (MD) and Stochastic/Brownian Dynamics Simulations
        Fluorinated leucine-zipper binding and stability
        Protein Kinase A interactions with inhibitors
        Interaction between small hydrocarbons in water

Quantum Mechanics/Molecular Mechanics (QM/MM) simulations of catalytic systems
        Reaction of acetylcholine in acetylcholinesterase
        Ensemble Transition State theory

Docking/Ligand-Receptor Binding Studies
        Amino acid complexes with aa-tRNA synthetases
        Acetylcholine, analogs and inhibitors in acetylcholinesterase
        Multiple copy docking
        Balanol and related inhibitors in Protein Kinase A

Reactive Force Fields (ReaxFF)
        Bond-order dependent reactive force field for biological systems
        Metal-benzene self-assembly
        Covalent organic framework self-assembly
        SbCl3-dioxane self-assembly

Theory and Method Development
        Monte Carlo combined with fluctuating sphere model in crystallization/dissolution of ionic solids
        Interstitial Electron Model for bonding in metals
        Structure and Bonding in metal clusters
        Continuum dielectric embedded metal clusters

Other QM projects
        Dissociation of small halogenated hydrocarbons
        QM-derived force fields for surface reactions
        QM and semi-empirical simulations to study cycloaddition reactions
        Hypervalent main group molecules
        Transition Metal-benzene systems
        Formation of boroxine-amine adducts: thermodynamics and kinetics
        Oligomerization of Glyoxal and its derivatives

Computing Experience

Programming in C, shell script, PERL, LabView, BASIC
Knowledge of UNIX, HTML, MS-Office.
Use of commercial and non-commerical software packages for QM, MD, MC, BD, periodic systems.



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