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Archiv-Übersicht     Angebot Nr. 12823

Angebotsdatum: 26. April 2018
Art der Stelle: Doktorarbeit
Fachgebiet: Chemie > Theoretische Chemie
Titel des Themas: PhD position in Theoretical Chemistry

Institut: Ruhr-Uni Bochum
Prof. Lars Schaefer
Universitaetsstrasse 150
44801 Bochum
Tel.: 0234-3221582   Fax.:
Homepage: http://www.molecular-simulation.org
E-Mail Kontakt: mail

Beschreibung: A PhD position is available at the Center for Theoretical Chemistry, Ruhr-University Bochum, Germany, in the Molecular Simulation group of Prof. Lars Schäfer. The position is embedded in the Research Training Group “Confinement-Controlled Chemistry” (GRK 2376), funded by the German Research Foundation (DFG).

Project Description:
We will study the confinement-controlled structure/dynamics/properties relationships in supramolecular cages, in collaboration with experimental groups in the GRK. The aim is to obtain an atomic-level understanding of the structural dynamics of the host-guest interaction, the free energy landscape of host-guest binding, and the enthalpy and entropy contributions to the binding free energy. The project will involve classical molecular dynamics (MD) simulations, free energy simulations, quantum chemical calculations, and polarisable force field simulations.

Applicants must hold, or expect to obtain, a Master’s degree in Physics, Chemistry, or a closely related field; be capable of working in a collaborative setting in an interdisciplinary team; have superior grades as a graduate student; language and scientific communication skills in English. Experience with LINUX and knowledge of a programming language are beneficial. Furthermore, candidates should be open to a research stay in the United States, as the PhD project involves a collaboration with and extended internship of 2-3 months in Teresa Head-Gordon's group at UC Berkeley, who is co-supervising the PhD project.

Please send your application with a short letter of motivation (max 500 words), CV, certificates/transcript, etc, preferably as a single PDF file, to:
Prof. Dr. Lars Schäfer, Center for Theoretical Chemistry, Ruhr-University Bochum, Bochum, Germany, Email: lars.schaefer@rub.de
Application deadline is May 20, 2018. We might accept later applications until the position is filled.
Methoden: Molecular dynamics (MD) simulations, free energy methods, quantum chemical calculations, polarisable force fields
Anfangsdatum: 1. Juli 2018
Geschätzte Dauer: 4 Jahre
Bezahlung: TV-L E13, anteilig
Papers: S. M. Gopal, F. Klumpers, C. Herrmann, L. V. Schäfer. Solvent Effects on Ligand Binding to a Serine Protease. Phys. Chem. Chem. Phys. 19, 10753 (2017)

A. B. Kuhn, S. Kube, A. R. Karow-Zwick, D. Seeliger, P. Garidel, M. Blech, L. V. Schäfer. Improved Solution-State Properties of Monoclonal Antibodies by Targeted Mutations. J. Phys. Chem. B 121, 10818 (2017)

H. Göddeke, M. H. Timachi, C. A. J. Hutter, L. Galazzo, M. A. Seeger, M. Karttunen, E. Bordignon, L. V. Schäfer. Atomistic Mechanism of Large-Scale Conformational Transition in a Heterodimeric ABC Exporter. J. Am. Chem. Soc. 140, 4543 (2018)