Postdoctoral Research Fellows

Applications are invited for two Postdoctoral Research Fellows to work with 
Professor Jonathan Essex and Dr Chris-Kriton Skylarisfor a joint UK/US 
EPSRC/NSF-funded project aimed at the development and deployment of 
software for advanced potential energy surfaces for simulations of 
biomolecular and other systems. The project involves the development 
and implementation of the AMOEBA polarisable force field, and associated 
sophisticated sampling methodologies, into a range of advanced simulation 
codes, and their testing in the context of grand-challenge chemical 
problems.

The first position (supervised by Professor Essex) is for 3 years and 
will involve the gathering of suitable test systems for the new software, 
generating benchmark simulation data using classical, non-polarisable 
models, and then performing and analysing simulations using the newly 
implemented polarisable force field in a range of advanced software. 
Some code development will be required as part of this process. The 
diverse application areas for the new software include protein crystal 
and protein-ligand simulations, simulations of intrinsically disordered 
proteins, and applications to QM/MM modelling of reactions, both in 
protein systems and zeolites.

The second position (supervised by Dr Skylaris) is for 2 years and will 
involve the development of theory and code for hybrid large-scale quantum 
mechanical  molecular mechanical methods with polarisable force fields 
based on the AMOEBA force field. The developments will be made via APIs 
to ensure transferability between different packages and the ONETEP and 
Q-Chem quantum chemistry packages will be used to test and initially 
demonstrate the methods, in collaboration with the group of Processor 
Martin Head-Gordon (Berkeley). The appointee will also participate in the 
carrying out of exemplar applications prototyping grand challenge 
problems on biomolecular and condensed phase systems using the developed 
approaches.  Experience in the use and development of electronic 
structure theory codes and modern software engineering techniques is 
essential.

These projects are part of a consortium between UK and US researchers and 
will involve close interactions with other researchers based in the 
partner research groups of Teresa Head-Gordon (Berkeley), Lorna Smith 
(Edinburgh), David Case (Rutgers), Martin Head-Gordon (Berkeley), Paul 
Neremberg (Claremont), Jay Ponder (St Louis), Ilian Todorov (Daresbury), 
and Mark Tuckerman (New York).

The successful candidates will also become members of the Computational 
Systems Chemistry section and the Computational Modelling Group 
(High Performance Computing) of the University of Southampton. 
Candidates will have experience in computational chemistry software 
development, a familiarity with molecular simulation techniques and 
applications involving such techniques, and excellent team-working and 
communication skills. Experience in biomolecular simulation techniques 
is desirable. Candidates should have a PhD in the field of computational 
chemistry or condensed matter theory, and have published work in the 
development and/or application of such methods.

Informal enquiries for additional information should be made in the first 
instance to Dr Chris-Kriton Skylaris (c.skylaris@soton.ac.uk) or 
Professor Jonathan Essex (J.W.Essex@soton.ac.uk) School of Chemistry, 
University of Southampton.

The first post reference 277213EB (3 years) is available from 1st 
September 2013. The second post reference 277113EB (2 years) is available 
from 1 October 2013 but a later start date can be considered without 
reduction in the term of tenure. Appointments in the first instance 
will be for one year which can be extended upon satisfactory performance. 
Applications should include a cover letter explaining interest in and 
suitability for the position with a curriculum vitae.

The closing date for applications is 02 September 2013.

We use an online recruitment system so please apply through 
www.jobs.soton.ac.uk. If this is not possible please telephone 
+44 (0) 23 8059 3649 for an application form. Please quote reference 
number 277113EB or 277213EB in all correspondence.

The candidates should also provide names of at least two referees who 
can be contacted before interview.
The candidates should also arrange for two letters of recommendation 
to be sent directly by their referees to either Dr Skylaris or 
Professor Essex by email or by post to:
            School of Chemistry
            University of Southampton
            Highfield
            Southampton SO17 1BJ
            United Kingdom