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Date: Fri Oct 26 20:52:39 2018
Subject: 18.10.26 Postdoctoral Positions in Computational Chemistry at SDSC / UC San Diego

Two postdoctoral positions funded by NSF and NIH are available in the group of Dr. Andreas Goetz ( at the San Diego Supercomputer Center. The successful candidates will work on one or more of the following three research projects:

1) The Goetz group is part of the NSF Center for Aerosol Impacts on Chemistry of the Environment (CAICE, The goal of CAICE is to understand fundamental processes regarding the chemistry of aerosol particles. The postdoc will develop many-body potentials for atmospherically relevant molecules using correlated electronic structure reference data and machine learning techniques and perform molecular dynamics simulations to understand gas/aerosol interactions. Chemical reactions will be studied using quantum chemistry, molecular dynamics, and QM/MM models. The research is highly interdisciplinary, with numerous opportunities to interact with other excellent theoretical and experimental groups within CAICE.

2) Cytochrome c oxidases (CcOs) are redox driven proton pumps in the membranes of mitochondria and many aerobic bacteria. The postdoc will develop Amber force field parameters for redox states of enzyme cofactors along the CcO reaction cycle and perform MM and QM/MM molecular dynamics simulations to understand the catalytic reaction pathways and mechanisms of proton pumping. This project is jointly funded and involves close collaboration with Professor Louis Noodleman at Scripps Research.

3) We have recently developed a new force field for water over a Pt(111) surface (GAL17). The postdoctoral scientist will extend GAL17 to molecules with functional groups that are relevant for catalytic biomass processing and implement into Amber. Molecular dynamics simulations will be performed to investigate water and substrate structure at the metal/liquid interface and to determine solvation free energies along catalytic reaction paths from DFT calculations. This project involves close collaboration with the Theoretical Chemistry group at the Ecole Normale Superieure de Lyon and may involve travel to Lyon in France to facilitate collaboration.

Applicants should have a doctorate degree in computational, physical or theoretical chemistry, computer science, physics, or a closely related field. The successful candidates will be highly motivated scientists with a strong publication record and research experience in quantum chemistry, ab initio, or classical molecular dynamics. They must be familiar with Linux and should have programming skills including Python, modern Fortran or C/C++. Parallel programming experience and an interest in high-performance computing and machine learning are desirable.

Salary is commensurate with UC salary scale including full benefits, see for details. The positions are initially for one year with possible extensions depending on satisfactory performance and availability of funds.

Nestled along the Pacific Ocean, just steps from the beach and minutes from beautiful downtown La Jolla, ranked among the ten best public universities in the nation and recognized by the international community for its outstanding achievements in research and development, UC San Diego ( offers an exceptionally beautiful and stimulating work environment. As a national leader in computational science and engineering, the San Diego Supercomputer Center ( houses advanced computing and networking resources and conducts research in computing technologies and computational sciences. The successful candidates will reside in the new building of the San Diego Supercomputer Center on the main campus of UC San Diego.

Please email Andreas Goetz (agoetz]~[ with any questions and to apply. Applications should include i) a cover letter that summarizes past research and explains how research interests and career goals fit with the lab projects, ii) CV with complete publication list, iii) 2 letters of reference or contact information for at least 2 references.

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