Thursday, 8 August 2013

Chemoinformatician as Technical Assistant (m/f), Bayer Pharma AG

Bayer Pharma AG, Wuppertal-Elberfeld

Job description
  • Enumeration of substance libraries
  • Preparation of data analyses to support lead finding projects
  • Realization of virtual screens (ligand- or protein structure-based)
  • Maintenance and further development of the Computational Chemistry Data Warehouse
  • Programming of workflows in context of chemical structures
Your qualifications
  • University degree (Master or Bachelor) in Bioinformatics, Chemoinformatics, Computational Life Sciences or Chemistry
  • Proven skills with object-oriented programming languages (e.g. Python, Pearl, Java)
  • Ability to work in a team, proactiveness, ability to work along tight timelines, critical and analytical thinking
  • Good spoken and written command of English
Your application
We offer a competitive salary in an international environment as well as excellent opportunities for professional and personal development. If your background and personal experience fits this profile, please send us your complete application at (enter 0000066205 in the Keyword / Stichwortsuche field under Job Search / Job-Suche), submitting a cover letter, your CV and references.
Phone +49 214 30 99779
Reference Code: 0000066205
Bayer welcomes applications from all individuals, regardless of racial or ethnic origin, skin color, nationality, religion, philosophy, gender, age, disability, appearance or sexual identity. We are committed to treating all applicants fairly and avoiding discrimination.

Computational Chemist, Evotec, Oxfordshire, UK

Senior Scientist  Computational Chemistry
Computational Chemistry Department at Evotec (UK) Ltd

Salary: from 26,000 dependent on experience
Location: Oxfordshire, UK
Permanent, full time
Applicants must be eligible to work in the UK

Evotec (UK) Ltd is currently seeking a Senior Scientist for our 
Computational Chemistry team in the Discovery Alliances Business based in 
Oxfordshire. The Department is at the forefront of new science and 
technology and is seeking to expand its team to further support early to 
late term small molecule drug discovery projects within the Company.

To join us, you will have the passion and aptitude to drive innovation in 
the Computational Chemistry team.  You will have a PhD together with 
industrial experience of supporting medicinal chemistry activities. The 
successful applicant will work alongside colleagues in Chemistry, Biology 
and Structural Biology in an interdisciplinary environment and actively 
contribute to projects at all stages of the drug discovery and development 
process. We're on the look-out for those who interact and communicate 
easily with colleagues and clients. The right attitude and respect for 
others are very important to us. 

Minimum Requirements: 
 Degree in Chemistry or a related subject
 PhD in Computational Chemistry or a related subject
 Industrial experience of medicinal chemistry support
 Strong presentation and communication skills, and high standard of 
written work

Desirable Skills:
 Knowledge of structure-based and ligand-based drug design
 Techniques for virtual screening and chemical library design
 Knowledge of molecular simulation techniques (e.g. molecular 
 Experience of QSAR modelling and other statistical modelling tools
 Basic experience with quantum mechanical (QM) calculations
 Strong enough knowledge of chemistry to interact with medicinal 
chemistry teams
 Scripting/programming skills (e.g. SVL, perl, etc.)
If you feel that your skills and experience match what we are looking for, 
please apply via the website: 
Application closing date is 18th August 2013.

PhD student position in Molecular simulation @ Kolocouris lab

Research Topic:
1) Investigation of the interaction between aminoadamantane blockers and 
the influenza A/M2TM pores using MD and FEP/MD.

Gueka, P.; Eleftheratos, S.; Kolocouris, A.; Cournia, Z.
J Chem Theor Comput 2013, 9, p. 1272-1281.

2) Design of better ligands against adenosine receptor A2A from simulations 
and the structure of recently novel low micromolar inhibitors 
from virtual screening.

The scholarship is 500 Euros/month 
(Supervisor Associate Professor Dr Antonios Kolocouris;

Ideal candidates will have a record of excellence and a 
strong background in computational medicinal chemistry/
computational biochemistry/
computational biophysics 
and a high interest in working in an interdisciplinary collaboration.

Applicants should submit applications
(a one-page letter of motivation _why_they are interested in the
respective project and _how_ they can contribute to the projects success,
a current CV, and contact data of three references).
Please provide all documents as one PDF file to

The master degree is required before to sign the contract 
that should star in September 1st (or in October 1st)

Computational ADME/Toxicology Scientists

Computational ADME/Toxicology Scientists needed for U.S. Army Medical Research and Materiel Commands Biotechnology High Performance Computing Software Applications Institute.

The Henry M. Jackson Foundation (HJF) is looking Computational ADME/Toxicolocy
Junior and Senior Scientists to join the U.S. Army Medical Research and Materiel 
Commands Biotechnology High Performance Computing Software Applications 
Institute (BHSAI) []. HJF provides scientific, technical, and 
programmatic support services to the BHSAI.  

This opening is for dynamic scientists interested in working in an 
interdisciplinary environment focused on the development and applications
of computational/modeling solutions to problems in predictive ADME/toxicology.
We are seeking bioinformatics, computational chemist/biologist, and systems
biology researchers to study cellular and in vivo toxicity mechanisms
of drugs and industrial chemicals. The candidate should have a Ph.D. in 
a related discipline, a strong publication record, and the ability to work in
multiple projects, involving diverse teams of scientist across multiple 

Foreign nationals are welcome to apply. U.S. citizenship or permanent resident 
status is not required. This position is located in Frederick, Maryland.
Please apply on-line at Click Advanced Search 
and enter job number 208477 in the Job Opening ID box.

The Henry M. Jackson Foundation for the Advancement of Military 
Medicine, Inc.(HJF) is a congressionally authorized, 
not-for-profit corporation that provides unparalleled scientific and 
management services to military medical research and education 
programs worldwide.

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 

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 

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 ( or 
Professor Jonathan Essex ( 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 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
            Southampton SO17 1BJ
            United Kingdom