| |
Who
am I?
Robert Abel is an undergraduate in the chemistry department of the
University of Florida and is interested in developing better methods
to model large biological molecules. In high school Robert placed
in the top 32 teams at the National High School Debate Tournament
his junior and senior year. Robert was also ranked as one of the
top 150 magic the gathering players word-wide in middle school.
In college, Robert Abel has been named a Barry Goldwater Scholar,
a University Research Scholar, and a Hypercube Scholar. This past
summer, Robert participated in the NSF-REU US/France scientific
exchange program, where he worked for three months under Martin
Karplus and Roland Stote modeling large scale conformational changes
in DNA Gyrase B.
Currently, Robert's research interest is extrapolating how the potential
energy surface of Ace-Alax-Nme peptides elucidates more general
properties common to all peptides. An exhaustive search of capped
Ace-Ala2-Nme, Ace-Ala4-Nme, and Ace-Ala8-Nme local energy minima
has provided information about the topology of the system's potential
energy surface. Nearly all possible local minimum energy conformers
in vacuo and with an implicit solvation model have been compiled
under the CHARMM-27 force field. With these sets Robert has studied
quantitatively how the topology of a peptide's PES changes as its
length is increased, which has called into question some of the
predictions made by the isolated-pair hypothesis. The sets have
also been examined to elucidate the major qualitative differences
between an in vacuo peptide potential energy surface and a solvated
potential energy surface.
Robert has also extensively studied the energetic and geometric
reliability of various force fields. In order to create a reliable
benchmark, we have optimized 51 conformations of Ace-Ala3-Nme and
28 conformations of Ace-Gly3-Nme at a HF/6-31G** level of theory
and then computed LMP2/cc-pVTZ(-f) single point energies for these
structures. This data set was used to determine the relative geometric
and energetic errors associated with competing force field based
methods. All structures in the Ace-Ala8-Nme CHARMM-27 in vacuo set
within 5kcal of the global minimum have also been quantum mechanically
treated at this level of theory, and a similar comparison of various
force fields was performed.
|
|
