Dear all,
there is a 3 year phd in theoretical chemistry in my group that is
moving shortly to UCL. The project will be to study photo-excited
chromophores using wavepacket dynamics simulations. Details below.
Please pass on to any interested students.
Graham Worth
*******
"Following the Fate of Photo-Activated Chromophores Using Quantum
Dynamics Simulations"
A fully-funded 3-year PhD studentship is available to work with
Professor Graham Worth (UCL Department of Chemistry) in computational
chemistry.
What happens to a molecule after absorbing a photon (photo-activation)
are hard to predict as there are often a number of competing pathways
available. Which will predominate depends on details of the molecule,
its environment, and the way the excitation takes place. A particular
area of interest at present are the behaviour of chromophores in
proteins, where the role of the environment plays a special role, not
yet fully understood. Examples are the well studied Green Fluorescent
Protein (GFP) and Photo-active Yellow Protein (PYP). To get a full
picture, computer simulations have an important role to play. These are,
however, computationally demanding calculations and we are developing
new, more efficient, algorithms to solve the time-dependent Schrödinger
equation to simulate these processes from first principles. Experimental
work on these molecules using time-resolved spectroscopy is also being
performed at UCL in the group of Prof. Helen Fielding. The project will
be designed to complement these measurements.
The scientific objectives of this PhD project will be:
-To characterise the potential energy surfaces of chromophores in the
gas phase and in their protein environment using quantum chemistry
calculations.
-To investigate the excited state dynamics (photochemistry and
photophysics) of these chromophores to understand the mechanism of decay.
-To help develop the computer program used to study photo-activated
dynamics.
-Work together with experimental spectroscopists to help them analyse data.
The start date is 1 October 2016. The PhD stipend for this project will
be ca. £16,296 p.a. (tax and fees paid) and will last for 3 years. Due
to restrictions on funding, this studentship is only open to candidates
who satisfy EPSRC eligibility requirements, i.e. from the UK/EU with 3
years residency in the UK.
The project will suit a candidate with a strong background or interest
in theoretical and computational chemistry. Applicants should have, or
expect to achieve a 1 or 2.1 MSci degree in chemistry or physics. For
further information about the project, please contact Professor Graham
Worth ([log in to unmask], [log in to unmask]). For further details
about the application process, please contact Dr Jadranka Butorac in the
Chemistry Department (tel: +44 (0)20 7679 4650, email:
[log in to unmask]).
--
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Prof. Graham Worth
Dept. of Chemistry
University of Birmingham
Edgbaston
Birmingham phone +44-121-414-3782
B15 2TT fax +44-121-414-4403
U.K. e-mail [log in to unmask]
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