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.