Thesis: "Simulation Studies of the Spectra, Structure and Dynamics of Heterogeneous and Ionic Clusters."
Advisor: Professor Francois G. Amar
Supporting program areas included physics and surface science. Developed algorithms and codes for the evaluation of structure and dynamics from molecular dynamics computer simulations. Communicated closely with experimentalists at Princeton University (Prof. Scoles group) and at University of Colorado, Boulder (Prof. Lineberger group) to model experiments and to interpret results at a molecular level.
Thesis: "Extended, Correlated Gaussian Orbital Calculations on Two Electron Systems."
Advisor: Dr. Ranjith A. Thuraisingham
Minored in physics and mathematics.
Taught undergraduate courses in physical chemistry. Supervised undergraduate laboratories in both physical and general chemistry. Conducted tutorial and recitation classes.
Taught Physical and General Chemistry and had the lectures which accompanied labs.
Evaluate, install, and maintain software packages for the use of the research community at UNC-CH.
Support different application packages related to Chemistry, Biochemistry, Structure Biology, Bioinformatics, and Visulaization. Assist and train faculty and students with differnt software packages.
Test and benchmark application packages on different hardware and software platforms.
Conduct courses related to applications that are supported by the Applications Support Group at ATN, UNC-CH.
Independent research on large Biomolecular systems using computer simulation techniques.
Collaborations with faculty and other staff members on various modeling projects.
Research Director: Professor Lee G. Pedersen
Perform research on modeling various domains of coagulation proteins and their mutants. Use molecular dynamics simulation and homology modeling techniques to study the differences in amino acid content, phospholipid binding affinity, metal ion binding, physiological activity, and structural and binding characteristics of different domains.
Administer a cluster of workstations (SGI Octane, O2, Indigo and Indy and a Dec Alpha).
Developed and implemented new methods, algorithms and codes for molecular dynamics computer simulations
Electronic and structure evaluations using quantum chemistry packages such as GAUSSIAN.
Presentations and publications of data from simulation studies.
Assist graduate students' research.
Research Director: Professor Max L. Berkowitz
Developed and implemented new methods, algorithms and codes for molecular
dynamics computer simulations and performed research on:
- structural and dynamical properties of phospholipid membrane bilayer/water
systems to understand the origin of the hydration forces between bilayers,
- the influence of polarization forces on solubility, structure and stability
of ions in water clusters,
- energy minimizations and free energy calculations in ionic clusters,
- structural and dynamical properties of pure water and aqueous ionic solutions
at or near metal surfaces,
- long and short time dynamics of solvent relaxation due to ion solvation,
- effect of long range interactions on structure and reaction dynamics of
ionic and biological systems.
Electronic and structure evaluations using quantum chemistry packages such
as GAUSSIAN.
Presentations and publications of data from simulation studies.
Assisted graduate students' research.
Worked closely with experimental groups at Duke University (Professors Sid Simon and Tom McIntosh) on phospholipid membranes and at
Tel Aviv University (Professor Ori Cheshnovski)
on ion-water clusters.
Thesis Advisor: Professor Francois G. Amar
Using computer simulation techniques, performed research on
- Photodissociation and relaxation dynamics of ionic and heterogeneous clusters,
- Spectral-structural correlations of various chromophores in van der Waals
clusters.
Performed laboratory experiments to study the effect of various cations
in the preparation of graft copolymers of methyl methacrylate with natural
rubber.
Assisted rubber estate owners set up small local businesses and performed
on-site field experiments.
Investigated the use of compact wave functions for helium atom and hydride ion in quantum calculations.
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