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Search the Sherrill Group
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Our group develops new approximations in electronic
structure theory, implements these approximations as
efficient computer programs (written in C++ and Python), and
applies these methods
to study challenging chemical problems. We are particularly
interested in new methods for non-covalent interactions and
bond-breaking reactions.
We are currently
studying the fundamental forces of molecular recognition
in prototype molecular systems
(including π-π, CH/π, SH/π, etc., interactions)
to determine their strength, geometric dependence, and
substituent effets. These questions are foundational for
rational drug design or crystal engineering. We are also studying
how what we learn from small systems translates to large
systems, such as SH/π geometries in the protein data bank
(PDB) or the computation of lattice energies of organic crystals.
We have developed the world's fastest wavefunction-based symmetry
adapted perturbation theory (SAPT) program and are using it to
understand the physical nature of non-covalent interactions from
small systems like benzene dimer to large systems like proflavine/DNA
intercalation complexes. One key finding from our recent studies is
that π-π interactions in DNA feature very significant
contributions from charge-overlap ("charge penetration")
terms that are not captured in classical force field models.
See our publication list for
more details.
We are one of the primary
developers of the PSI
program package, and we are also contributers to
Q-Chem.
The Sherrill group has significant computing resources (more
than 1200 compute cores) through the
Center for Computational
Molecular Science & Technology.
© The Sherrill Group
Georgia Institute of Technology
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