The Computational and Theoretical Group at UMBC
has broad interests in solving research problems in physical organic,
main group inorganic and biophysical chemistry. Our research programs
are involved in developing new and innovative computational methods
and conceptual models, as well as utilizing existing software
packages, to solve important problems in structure, function,
energetics and dynamics. Specific programs of current research
in theoretical chemistry include the study of strained, aromatic
and ‘exotic’ compounds whose compositions traverse
the periodic table. Computational chemists at UMBC are developing
novel methods to understand protein-protein interactions, to investigate
DNA structure as a function of counterion type, charge and concentration
and to calculate the vibrational dynamics of large macromolecules.
Data Mining, Pattern Recognition and Visualization of Scientific Data
Interplay of molecular structure and energetics; chemical bonding theory; quantum chemistry and calorimetry; rules and regularities of chemical phenomena.
Structure activity relationship (SAR) algorithms and docking modeling for the biological enhancement of lead compounds, as well as to develop synergistic inhibitors for biosynthetic pathways.
Biophysical simulation and modeling of biomolecules to understand the physical principles that govern their behavior