Hi Everyone,
Tomorrow, Adrian Jinich will present his first group meeting as an
official member of the Aspuru-Guzik group. We will be meeting in the
usual place (Division Room) at our new time (2:30). Adrian's abstract
is included below!
===============================================
Towards ab initio thermochemistry of metabolism
Abstract: My project deals with metabolism, the network of biochemical
reactions that occur inside cells. In my group meeting presentation I
will attempt to communicate the following messages:
- Thermodynamics, in the form Gibbs reaction energies, is important
for a family of computational models used in metabolic engineering
(contraint based models) and for uncovering basic principles of
metabolism.
- The field of metabolic engineering would benefit from accurate ab
initio estimates of Gibbs reaction energies for all known metabolic
reactions (~5000).
- Our initial results, which focus on the central carbon pathway of
glycolysis, explore the accuracy of DFT-based estimates of deltaG's in
solution and the effect of water models, number of conformers sampled,
and protonation state of chemical species. Results look promising for
some reactions, but those that involve large cofactors (e.g. ATP or
NADH) are problematic.
--
Ryan Babbush | PhD Student in Chemistry
(949) 331-3943 | babbush(a)fas.harvard.edu
Harvard University | Aspuru-Guzik Research Group
12 Oxford Street, Box 400 | Cambridge, MA 02138
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