In addition to providing advanced computational support to the researchers of the USC, the staff of the CCR-CIS conduct research and development activities related to new computing techniques and algorithms that facilitates their HPC interactions and collaborations.
Computational Modeling of Inelastic Electron Tunneling Spectroscopy
Inelastic electron tunneling spectroscopy (IETS) has proven to be a valuable and powerful technique allowing identification and analysis of single molecular vibrations including those inaccessible by traditional optics measurements such as Raman and IR spectroscopies. We present the first principles computational method for the modeling of the inelastic electron tunneling spectroscopy. Based on density functional theory within a Keldysh nonequilibrium Green's function formalism, it allows to treat electrons and molecular vibrations (phonons) on an equal footing while computing electronic and vibrational spectrum, electron-phonon coupling, elastic and inelastic current in molecular electronic devices. The salient feature of our theory is that phonon effects on the electronic Hamiltonian are included in a self-consistent manner.
Dr. Nikolai Sergueev, CR-CISI, Office of Research, University of South Carolina
Ligand and Receptor Structure-aided Inhibitor in Drug Discovery and Design
This projects involves the development and implementation of ligand and receptor structure-aided inhibitor discovery and design methodologies for therapeutically relevant targets, especially proteins important in infectious diseases, virulence factors, antibiotic resistance, and pathogenesis. Important components involve solving problems in bio-informatics, bio-nanotechnology, chemo-informatics, structural biology, protein folding and stability via application of molecular modeling techniques.
Dr. Jerry Ebalunode, CCR-CIS, Office of Research, University of South Carolina