Graduate Students
Dejun Si
Education:
2006 B.S. University of Science and Technology of China
Projects:
Heterogeneous conductorlike solvation model: We recently implemented a heterogeneous conductorlike solvation model to study molecules imbedded in a heterogeneous environment. The solvation operator was rigorously derived using variational principle and included in Hartree-Fock and Kohn-Sham self-consistent-field (SCF) calculations; exact gradients were derived and implemented.
Protein reduction potential calculation: We use model molecules consisting of ~100 atoms, density functional methods and continuum solvation model to calculate the reduction potential of type-1 Cu centers.
Protein-drug binding: The activity of a drug is determined by its interaction with with proteins. Quantum chemical methods recently developed by our group are used to analyze the physical origins of drug-protein interactions.
E-mail:
djsi@unlserve.unl.edu
Nandun Thellamurege
Transferability of intermolecular interaction parameters, such as those for electrostatic, polarization and dispersion, between different conformations of the same molecule is vital in molecular modeling. Currently I’m engaged in developing a new method that will be able to uniquely transform the electrostatic multipoles and polarizability tensors between different conformations of molecules.
I’m also performing quantum chemical calculations to find out the factors regulating the redox potential (Eo) of rubredoxins, a family of FeS4 proteins found in sulfur metabolizing bacteria and archaea. Experimental data shows that the amino acid groups around the metal center play a vital role in determining the relative Eo of rubredoxins. Our goal is to establish a quantitative understanding of how these groups and interactions affect the Eo of the Fe ions.
Yali Wang
Post Doctoral Associates
Peifeng Su
I'm performing quantum chemical research on inter- and intra-molecular interactions with an emphasis on the development of an electronic structure based force field. The main question I am trying to answered is how to express or formulate the molecular energy in terms of interactions between localized molecular orbitals. I'm also investigating interactions in proteins, organic molecules and ionic liquid solutions using high level ab initio methods such as MP2 and CCSD(T).
