Graduate Faculty Directory
Vojislava Pophristic
Department of Chemistry & Biochemistry
Education
- BA (University of Belgrade, Serbia)
- PhD (Rutgers University, New Brunswick)
Faculty Appointments
Assistant Professor of Chemistry
Synopsis
Research interests of my group focus on the application of computational chemistry methods to study various aspects of biochemical, organic, and inorganic systems. We combine accurate quantum chemistry and ab initio molecular dynamics methods with classical molecular dynamics techniques, which can provide a unique perspective of chemical problems.
Metal Ion Solvation
Metal cations play versatile roles in systems ranging from geochemical structures to human organism. Common to many scientific problems and efforts related to metal cation system understanding and development of applications is our knowledge about their solvation characteristics, namely the structures, charges, and stabilities of aquated metal cations and their polynuclear hydrolysis products. Using ab initio molecular dynamics in combination with quantum chemistry methods, we investigate various aspects of the solvation process, providing information inaccessible by experiments, as well as guidance for the interpretation of existing experimental data.
Heparin Binding Oligomers
We are interested in properties that determine certain behaviors and conformations of biomimetic compounds. Our current focus is on arylamide oligomers with important biomedical applications. Using molecular dynamics simulations, we investigate the mechanism of binding between a pentasaccharide sequence of heparin, proven to be essential for its anticoagulant properties, and a series of synthesized arylamide oligomers, shown to exhibit heparin antidote properties. Our simulations reveal which structural and electronic features are crucial for development of potent arylamide oligomer antidotes. Another area of interest is in synthetic foldamers that mimic the secondary structures of biopolymers and thus have a potential for assuming important biochemical functions.
Publications & Presentations
- “Controlling the Shape and Flexibility of Arylamides: A Combined Ab Initio, Ab Initio Molecular Dynamics and Classical Molecular Dynamics Study,” V. Pophristic, S. Vemparala, I. Ivanov, Z. Liu, M. L. Klein, and W. F. DeGrado, J. Phys. Chem. B, 2006, 110, 3517.
- “Characterization of Non-biological Antimicrobial Polymers in Aqueous Solution and at Water-Lipid Interfaces from All Atom Molecular Dynamics,” I. Ivanov, S. Vemparala, V. Pophristic, K. Kuroda, W. F. DeGrado, and M. L. Klein, J. Am. Chem. Soc., Communication, 2006, 128, 1778.
- “The Design of Potent Nonpeptide-based Heparin Antidote,” S. Choi, D. J. Clements, V. Pophristic, I. Ivanov, S. Vemparala, J. D. Winkler, W. F. DeGrado, and M. L. Klein, Angew. Chem. Int. Ed., 2005, 41, 6599.
- “Modeling of Small Aluminum Chlorohydrate Polymers,” V. Pophristic, M. L. Klein, and M. N. Holerca, J. Phys Chem. A, 2004, 108, 113.
- “Hyperconjugation Not Steric Repulsion Leads to the Staggered Structure of Ethane,” V. Pophristic and L. Goodman, Nature, 2001, 411, 565.
Attachments
Contact Information
Office:
Griffith Hall
Room # 222A
Phone: 215.596.8551
Email: v.pophri@usp.edu
