From psik-network-owner-at-dl.ac.uk Tue Mar 11 05:32:25 2008 Received: from mserv9.dl.ac.uk (mail.dl.ac.uk [148.79.80.67]) by physmail.rutgers.edu (8.13.6/8.13.6) with ESMTP id m2B9WCZO002717; Tue, 11 Mar 2008 05:32:18 -0400 (EDT) Received: from dlmail2.dl.ac.uk (dlmail2.dl.ac.uk [148.79.163.114]) by mserv9.dl.ac.uk (8.13.1/8.13.1) with ESMTP id m2B9UOKN010243; Tue, 11 Mar 2008 09:30:24 GMT Received: from dlmail2.dl.ac.uk (dlmail2.dl.ac.uk [127.0.0.1]) by dlmail2.dl.ac.uk (8.12.11.20060308/8.12.11) with ESMTP id m2B9UOJx020888; Tue, 11 Mar 2008 09:30:24 GMT Received: from localhost (mail-at-localhost) by dlmail2.dl.ac.uk (8.12.11.20060308/8.12.11/Submit) with SMTP id m2B9UJuT020886; Tue, 11 Mar 2008 09:30:19 GMT X-Authentication-Warning: dlmail2.dl.ac.uk: mail owned process doing -bs Received: by dlmail2.dl.ac.uk (bulk_mailer v1.13); Tue, 11 Mar 2008 09:20:41 +0000 Received: from dlmail2.dl.ac.uk (dlmail2.dl.ac.uk [127.0.0.1]) by dlmail2.dl.ac.uk (8.12.11.20060308/8.12.11) with ESMTP id m2B9Kf3Q019756; Tue, 11 Mar 2008 09:20:41 GMT Received: (from majord-at-localhost) by dlmail2.dl.ac.uk (8.12.11.20060308/8.12.11/Submit) id m2B9KfvY019754; Tue, 11 Mar 2008 09:20:41 GMT X-Authentication-Warning: dlmail2.dl.ac.uk: majord set sender to owner-psik-network-at-dlmail2.dl.ac.uk using -f Received: from mserv9.dl.ac.uk (mserv9.dl.ac.uk [148.79.80.67]) by dlmail2.dl.ac.uk (8.12.11.20060308/8.12.11) with ESMTP id m2B7b5gs017692 for ; Tue, 11 Mar 2008 07:37:05 GMT X-DL-MFrom: X-DL-Connect: Received: from cselnx9 (cselnx9.dl.ac.uk [193.62.112.177]) by mserv9.dl.ac.uk (8.13.1/8.13.1) with ESMTP id m2B73XhT025957; Tue, 11 Mar 2008 07:04:12 GMT Message-ID: <15644976.1205219013801.JavaMail.xyg-at-cselnx9> Date: Tue, 11 Mar 2008 07:03:33 +0000 (GMT) Mime-Version: 1.0 Content-Transfer-Encoding: 7bit Subject: [ PSI-K ] Post-Doctoral position in Paris-France From: "PSI-K" To: "PSI-K" Content-Type: text/html X-Greylist: Sender IP whitelisted, not delayed by milter-greylist (mserv9.dl.ac.uk [148.79.80.67]); Tue, 11 Mar 2008 09:30:29 +0000 (GMT) X-Greylist: Sender IP whitelisted, not delayed by milter-greylist (mserv9.dl.ac.uk [148.79.80.67]); Tue, 11 Mar 2008 07:04:18 +0000 (GMT) X-CCLRC-SPAM-report: -0.853 : AWL,BAYES_00,HTML_MESSAGE,HTML_MIME_NO_HTML_TAG,MIME_HTML_ONLY Sender: owner-psik-network-at-dl.ac.uk X-Spam-Checked: Spamassassin version 3.1.8, by Rutgers Physics X-Spam-Score: -0.4, tests=BAYES_00,HTML_50_60,HTML_MESSAGE,HTML_MIME_NO_HTML_TAG,MIME_HTML_ONLY,NO_REAL_NAME X-Scanned-By: MIMEDefang 2.56 on 128.6.228.213 Status: R X-Status: X-Keywords: An announcement has been added in the "PSI-K" site at PSI-K (http://cselnx9.dl.ac.uk:8080/portal)


Subject: Post-Doctoral position in Paris-France

From: Marie-Pierre GAIGEOT

Date: 11-Mar-2008 07:03

Message:

 

 Development of a Valence Bond force field for molecular dynamics investigations of environmental effects on the peptide bond

One-year Post-Doctoral position funded by PRES-UniverSud-France : joint project between LCP-Laboratoire de Chimie Physique (Orsay) and LAMBE-Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (Evry). Both labs are located south of Paris, 40 minutes train from Paris downtown. The candidate will work in both labs. Salary will be around 2000 Euros/month.

The candidate should have a PhD in Chemistry or Physics, with experience in Quantum Chemistry and/or Molecular Dynamics. Experience in scientific programming is also required.

Position opened, to be fullfilled ASAP & preferentially no later than october 2008.

We are looking for a Post-Docotoral candidate who will be in charge of the development of a Valence Bond-type (VB) or 'matrix' force field in order to characterise solvent induced vibrational effects in the O=C-N-H peptide bond.

In such a force field, the elements of the matrix representation of the system Hamiltonian are approximated by simple analytical expressions similar to the one used in usual or 'scalar' force fields. A simple analytical form is needed in order to investigate peptides of increasing size and complexity (up to proteins) in solution. In addition, a matrix form with coupling between states of different charge distributions is needed particularly to study environmental effects on hydrogen bonded systems, proton transfers, chemical reactions, chromophore/solvent dynamics and vibrational dynamics in relation with IR/Raman spectroscopy. These applications are generally beyond capabilities of typical classical force fields.

The developped VB force field will be implemented in a molecular dynamics (MD) code developped at the University of Evry (MDVRY). This code is particularly well suited for classical MD of biomolecules.


Contacts :

Pr. Isabelle Demachy, LCP, isabelle.demachy-at-lcp.u-psud.fr, Tel : +33 (0)1 69 15 44 45

Pr. Marie-Pierre Gaigeot, LAMBE, mgaigeot-at-univ-evry.fr, Tel : +33 (0)1 69 47 01 41

See also our websites :

http://pagesperso.lcp.u-psud.fr/demachy/

http://www.lambe.univ-evry.fr/mpgaigeot/

 

 

 




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