Cheminformatics

The Lead Discovery Center (LDC) was established by the technology transfer organization of the Max Planck Society. The approach of the LDC is to capitalize on the potential of excellent basic research for the discovery of new therapies for diseases with high medical need. The LDC seeks to advance promising research projects into the development of novel medicines in a professional manner.

We are looking for a computational chemist to
- support the design of state-of-the-art novel chemical libraries based on chemistry proposals and analysis of screening results according to industrial standards.
- support innovative early drug discovery projects in close collaboration with distinguished academic and industrial partners.
- to actively interact with internal and external collaboration partners, particularly within a big EU-funded project
- experience with industrial projects is highly welcome.

The position is temporary for 5 years.

Desirable qualifications include:
- Academic degree in Chemistry or a related subject
- PhD in Computational Chemistry / Cheminformatics or a related subject
- Experience in Comutational Chemistry in support of drug discovery projects   ideally in an industrial context.
- Experience in the design of combinatorial libraries

Please apply via email, including a cover letter stating your experience and possible starting date and a CV to: koch@lead-discovery.de

PhD Studentship in Computational Chemistry

A PhD studentship is available for 2013 start in the group of Prof. Martin J. Paterson at Heriot-Watt University, Edinburgh. The position is a James-Watt scholarship and provides fees at the home/EU rate, together with a tax-free stipend of 15k GBP per annum.

The project will involve the development and application of computational chemistry to electronically excited states. Such chemistry is important in light-driven technologies, biochemistry and medicine. See http://www.theophotochem.eps.hw.ac.uk.

Particular emphasis on photodynamic therapy, ultrafast photochemistry, and novel correlated methods for open-shell species.

Further details (including the procedure for application) can be found at:
http://www.eps.hw.ac.uk/institutes/chemical-sciences/vacancies.htm

PhD Position in Computer-Aided Protein

The research group for 'Computational Biology' at the University Erlangen-Nuremberg, Germany, offers a PhD position, starting between 01.02.2013-01.05.2013.

Projects involve the 

- design of proteins with modified pre-defined properties and the
- development of novel methods for the prediction of binding affinities of peptidic ligands and drugs to proteins, including full flexibility for both the ligand and the receptor.

The candidate for this position is expected to have completed a Master in physics, chemistry, or (bio)informatics, with a strong theoretical component, be strongly motivated and team-oriented.
Profound knowledge of a programming knowledge is required.

The position is limited to three years and is funded according to the German E13 scale (50-70%).

Work of the group for Computational Biology is focused on the prediction of structure, function and (nano)dynamics of membranes and proteins. Currently, the group consists of a Postdoc and seven PhD students.

Erlangen is located next to Nuremberg, a lively city of about half a million inhabitants, with a visible history of almost one thousand years (< 2 hours to Munich, < 3 hours to Prague). 

Interested candidates should send their application by e-mail (one pdf document containing letter, cv, certificates, references) to rainer.boeckmann@fau.de

Prof. Dr. Rainer Bckmann
Computational Biology
University of Erlangen-Nuremberg
D-91058 Erlangen, Germany

Accounts Manager - OpenEye

OpenEye has an opening for an Accounts Manager serving the mid-west to western regions of
the USA and Canada. The position will be focused on cultivating new customers as well as growing and maintaining the existing customer base.

Requirements:

* 3+ years experience in account management and/or business development
* Familiarity with the pharmaceutical and biotechnology markets
* Familiarity with software sales
* Exceptional written and verbal communication skills
* Ability to work independently and be self-motivated

The position involves researching and identifying new leads, coordinating and participating in sales visits with members of the Applications Science group to customer sites, and attending relevant conferences. The successful applicant will work as part of a team managing global accounts. Will be responsible for tracking and reporting sales opportunities through online CRM system. Reports to Vice President of Business Development.

Other duties may be assigned to meet business needs.

Employment location is at our main office in Santa Fe, NM. This position does require frequent travel (estimated at 25 to 50%) within the region, as well as occasional travel to the OpenEye site in Cambridge, MA to interact with members of the science, development, and business groups.

OpenEye is an equal employment opportunity (EEO) employer. OpenEye provides fair consideration of all qualified applicants for employment without regard to race, color, religion, gender, sexual orientation, national origin, age, disability genetic information,marital status, amnesty, or status as a covered veteran in accordance with applicable federal, state and local laws.

Please send resume to hr@eyesopen.com.

Postdoc in Computational Chemistry

Postdoc grants open for application (http://cpru.ukzn.ac.za/Homepage.aspx). 

Applicants should be younger than 35 years and should have obtained their
PhD in the last 3 years.  

Positions for 2 years and will start on March 2013 (or sooner).  Closing date 25 January 2013.

Applications will depend on a professional proposal that will be reviewed by a panel.

Experience with using AMBER, QM/MM/MD and docking is required. Experience in Linux recommended. 

Will work on a newly discovered completely resistant HIV PR strain. email Gert Kruger at kruger@ukzn.ac.za 

with your CV and a short introduction to show your experience as requested.

Postdoctoral Position in NY

Postdoctoral Position in NY: Molecular and Coarse-Grained Models of Polymers, Drugs, Membranes, Proteins
The Department of Chemistry at City University of New York (CUNY)-College of Staten Island seeks a postdoctoral associate with interdisciplinary training to conduct computational-based research within the research group of Dr. Sharon Loverde. The work will be interdisciplinary covering molecular self-assembly, coarse-grained model development, hydrophobic drug solubility in polymers and membranes, and protein-membrane interactions.

Applicants must have a Ph.D. in chemistry, physics, egineering, pharmacology, or a related field. Applicants should have experience with common molecular simulation techniques (molecular dynamics, Monte Carlo) in a Linux environment.

Experience in TCL scripting and familiarity with LAMMPS, NAMD, VMD, HOOMD-blue would be a significant advantage, but is not required.
Additionally, experience working with mixed CPU/GPU or GPU based molecular dynamics codes are a plus, as well as experience with NSF XSEDE computational resources.
 
City University of New York-College of Staten Island is located in southwest New York City, easily accessible to Manhattan, Brooklyn, and the other boroughs of NYC. Additionally, College of Staten Island is home to a rapidly growing High Performance Computing facility (http://www.csi.cuny.edu/cunyhpc/). The position is available for a one year contract initially, and extendable for up to two years, dependent on mutual agreement. For this position, the successful candidate will be able to communicate effectively in both written and spoken English. Please send a letter describing your research interests and expertise, along with a curriculum vitae in PDF format via email, to Prof. Sharon Loverde: sharon.loverde@csi.cuny.edu https://sites.google.com/site/loverdelaboratory/home

Computational Science Postdoctoral Fellowship

Computational Science Postdoctoral Fellowship - 75275
Organization: CR-Computational Research
The Scientific Computing Group in the Computational Research Division at
Lawrence Berkeley National Laboratory has an immediate postdoctoral
fellow opening in the area of development and applications of computational
algorithms enabling discovery and characterization of functional electronic
materials.

SPECIFIC RESPONSIBILITIES:

The successful candidate will participate in research activities focused on
 development and applications of novel algorithms, approaches and software
in the area of material informatics. Of particular interest is the development
of capabilities 1) enabling enumeration, generation and characterization of
 defects in crystals, as well as 2) enabling automatic structure analysis and
structural descriptor generation for efficient materials screening as well as
data mining. The successful candidate will help to integrate the developed
software into the Materials Project (http://www.materialsproject.org/),
enabling users worldwide to efficiently discover and characterize diverse
electronic materials. This person will be placed in a Scientific Computing
Group team led by Dr. Maciej Haranczyk and will collaborate with researchers
of the recently funded DOE BES Center for Functional Electronic Materials, in
particular, the groups of Prof. Mark Asta (UC Berkeley) and Dr. Kristin Persson (LBNL).

KEY SUCCESS FACTORS:

- Ph.D. in Cheminformatics/Material Informatics, Computational
 Chemistry/Material Science, Computer Science, Applied Mathematics or a
related field within the last three years, with a strong background in
programming.
- A knowledge of crystal structure analysis (involving group theory, analysis
of symmetry, defects and topology of periodic structures) is highly desirable.
- Experience in cheminformatics/material informatics techniques (structure
enumeration, QSPR, data mining) as well as material modeling techniques is a plus.
- The successful candidate should be able to program proficiently in C/C++
and Python.
- Excellent communication skills and being able to work independently are
 essential.

KEY SKILLS:

Scientific computing, Cheminformatics/Material informatics, Programming
(C/C++ and Python)
Equal Employment Opportunity: Berkeley Lab is an affirmative action/equal
 opportunity employer committed to the development of a diverse workforce.
Apply directly online at http://bit.ly/lbl75275CCL and follow the on-line
instructions to complete the application process.

PhD Studentship on Structural Informatic Analysis of the Protein/Ligand Interface

This 4 year studentship, due to start Jan-Mar 2013, is a collaboration
between the Department of Biochemistry, University of Cambridge, the
Cambridge Crystallographic Data Centre and UCB Pharma, a global 
pharmaceutical company. It is funded under the BBSRC Industrial CASE 
Award scheme and BBSRC UK Residency criteria apply.

Please see the link below for further details and how to apply:

http://beta-www.ccdc.cam.ac.uk/CCDC/Careers/pages/Careers.aspx

Two Ph.D. Studentship in Computational Chemistry

Two Ph.D. student positions are available in Prof. Qian's group in 
computational chemistry at the Department of Chemical Engineering, 
University of Arkansas starting immediately. The research topics in
Prof. Qian's group focus on biomass conversion to biofuels, responsive
polymers, salt effects on protein folding and unfolding. A variety of 
computational tools are used including quantum mechanical methods,
classical and ab initio molecular dynamics simulations and QM/MM.

  
Interested candidates please contact: 
Prof. Xianghong Qian
Department of Chemical Engineering
University of Arkansas
Tel: 479-575-8401
Email: xqian@uark.edu

Applications Scientist

Schrodinger, a technology leader specializing in software solutions for
life science research and development, is searching for an Applications
Scientist to be based in Cambridge, MA. Applications Scientists work on
the development of new computational methods for drug discovery,
scientific publications, and assist customers with using Schrodinger
software to solve challenging scientific problems.

Applications Scientists also work at the interface between customers and
Schrodinger software developers, sales, and marketing.  Responsibilities
include engaging in scientific discussions with customers, giving
presentations at conferences, demonstrating optimal use of the software,
and providing customer training. Collaborative projects with customers,
presentations at scientific meetings, and publication is encouraged.

Applications Scientists gain familiarity with our entire suite of
structure-based and ligand-based software, including packages for
docking, molecular simulations, homology modeling, pharmacophore
modeling, cheminformatics, and quantum mechanics. A strong background in
molecular modeling and computational chemistry with application to
biological problems is highly desired. Exceptional communication skills,
an outgoing personality, and a willingness to travel are required.

Requirements:
- Ph.D. in computational chemistry or biophysics plus experience with
  pharmaceutical applications of molecular modeling software tools

- Excellent interpersonal, communication, and organizational skills

- Strong problem-solving ability

- A broad knowledge of molecular modeling theory and applications

- Ability to conduct independent research

Preferred:
- Post-doctoral research and/or relevant experience in the commercial sector

- Python programming experience

Schrodinger is an equal opportunity employer.

Please visit our website at:  www.schrodinger.com/careers .

PFIZER - Systems Biologist/Toxicologist

We are looking to recruit a Senior Scientist/Principal Scientist for the 
Compound Safety Prediction group (CSP). The CSP group develops and applies 
computational modeling techniques (for physico chemical properties, 
structure activity relationships and biological pathways) in concert with 
mechanism-based screening tools (cell based, in vivo "biosensors" and high 
content biology platforms) to help select the safest chemical substrate. 
Underpinning all of this is a scientific focus on identifying and 
characterizing broad underlying biological mechanisms associated with 
undesired toxicity endpoints. This is an exciting new function for 
Worldwide Research & Development (WRD), with the opportunity to have a 
very positive and impactful contribution to the quality of our portfolio.

This position is for a systems biologist or systems toxicologist to work 
within the Chemical and Biological Mechanisms Group, where the candidate 
will help design and conduct research projects to improve our understanding 
of basic toxicity mechanisms. It will require someone who can put existing 
high-content results and data into biological context in terms of the 
molecular pathways and use this to design experiments that would add 
further understanding or value to the interpretation of the assay results. 
Such results and data may include high content biology/systems biology 
platforms and require knowledge and experience of computational approaches 
for data mining such or pathway mapping.  The position will also be 
expected to make recommendations for follow-on testing to confirm 
hypotheses or design and execute experimental confirmation of the 
mechanisms indicated from their analysis.


WORK EXPERIENCE: 
Experience in molecular biology or toxicology with experience in high 
content data mining / analysis (e.g., ~omics technologies) and multi-
parametric data modeling with a background in one or more of the following: 
 Transcriptomics / Gene Expression data sets
 Proteomics 
 Metabonomics 
 Signal transduction 
 Molecular toxicology


Please apply on-line at our website, www.pfizercareers.com and search for
Job ID 969499.

Postdoc, Compotational Chemistry/Biology

The Center for Integrative Chemical Biology and Drug Discovery (CICBDD) in 
the UNC Eshelman School of Pharmacy is engaged in the discovery of 
small-molecule therapeutics and chemical probes for biomedical research. 
At the CICBDD, chemists, biologists and computational scientists work 
closely together in multidisciplinary project teams. More information about 
the Center can be found at http://www.pharmacy.unc.edu/research/centers/center-for-integrative-chemical-biology-and-drug-discovery.

We are currently looking for a creative, independent and highly motivated 
individual to join our research effort in developing and applying 
computational approaches to chemical biology and drug discovery. The 
appointee is expected to perform large-scale data analyses on heterogeneous 
data sets, such as outputs from molecular dynamics, virtual and biochemical 
screening experiments. He will make use of state-of-the-art data processing 
tools (such as R, Matlab, Pipeline Pilot, etc) and develop new advanced 
methodologies. He will also run virtual screening experiments, contribute 
to structure-based drug design in close collaboration with medicinal 
chemists and biologists, and contribute to the development of informatics 
tools for the Center.

The successful candidate will have a Ph.D. degree in Computational 
Chemistry/ Biology or a related discipline, a demonstrable track record 
in computer-aided drug design and familiarity with major modeling/simulation 
software, data analysis and chemoinformatics tools. Computer programming and scientific writing skills will be an asset.

This position will report to Professor Dmitri Kireev, Director of 
Computational Drug Discovery. More information on his research interests, 
projects, publications and track record can be found at 
http://www.pharmacy.unc.edu/Directory/kireev.

The position is available immediately. Qualified applicants should send a CV 
by email to Dr. Kireev at dmitri.kireev@unc.edu and be ready to provide at 
least 2 reference letters. Applications will be considered until the 
position is filled.

PhD fellowships - Ecole Polytechnique Federal de Lausanne

Two computational/theoretical chemistry PhD positions are available in the Laboratory for 
Computational Molecular Design headed by Prof. Clemence Corminboeuf at the Swiss Federal 
Institute of Technology (EPFL, Lausanne). 

The PhD fellowships are available in the framework of the ERC-Starting Grant (project COMPOREL)awarded to C. Corminboeuf.

The objective of the COMPOREL project is to develop a computational screening approach for identifying promising molecular precursors to organic electronics.

The candidates should have a Master degree in Chemistry (Theoretical, Physical) or Physics and 
experience in computational/theoretical chemistry. Knowledge of Linux-/Unix-based computer 

systems and Fortran programming languages is desirable. 

The two fellowships are for 4 years. The annual salaries are roughly 50,000 CHF.

PhD positions at EPFL require acceptance in the doctoral program of Chemistry and 
Chemical Engineering. Interested candidates should fill an application at:

http://phd.epfl.ch/edch

For detailed information on the projects, interested candidates are encouraged to 
contact Clemence Corminboeuf by email at clemence.corminboeuf@epfl.ch and include a CV,
a brief description of research interests.