Job postings

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Opportunities at AstraZeneca

(posted 17 Feb 2017)

Opportunities at Accellera

(posted 3 Nov 2016)

Opportunities at Pfizer

(posted 2 Nov 2016)

Comp chem opportunities at Denali

(posted 20 Jun 2016)

Drug Discovery Opportunities at Schrödinger

(Posted 22 May 2016)

GSK Computational Chemistry jobs

(Posted 15 May 2016)

Guanglei Cui <> and Neysa Nevins (@neysanev) inform us of four openings:

Relay Therapeutics seeking computational chemist

(Posted 15 May 2016)

Pat Walters <> writes:

Relay Therapeutics is seeking a highly motivated computational chemist to join our rapidly growing team. This individual will utilize cutting edge computational methods, in conjunction with information generated by a variety of biophysical techniques, to design novel therapeutics targeted to allosteric sites. In this role, the ideal candidate will work as part of a multidisciplinary team to integrate computational and experimental insights and drive drug discovery.


  • Carry out analyses that combine computational and experimental data to develop testable hypotheses that drive drug discovery programs
  • Collaborate with scientists throughout the company to maximize the impact of computational efforts on projects
  • Work collaboratively with external computational groups to develop and refine new computational methods
  • Ensure effective communication of computational results across departments and teams
  • Develop new approaches to streamline and enhance computational workflows

Preferred Qualifications:

  • Ph.D. in Computational Chemistry, Computational Biology, Biophysics, or a related discipline
  • 1 to 5 years of industrial or postdoctoral experience
  • Demonstrated expertise applying wide variety of modern computational chemistry methods
  • Demonstrated expertise in structure-based drug design
  • In depth knowledge of molecular dynamics and its application to drug discovery
  • Facility working in a Unix/Linux environment
  • Ability to program in at least 1 modern scripting language (e.g. Python)
  • Strong interpersonal and communications skills
  • Ability to conduct independent research ​

Mount Sinai - Senior Postdoc / Junior Faculty Position in Computational Biophysics

(Posted 15 May 2016)

A senior postdoc/junior faculty position in computational biophysics is 
available in the Filizola Lab (; PI: Prof. Marta 
Filizola) at the Icahn School of Medicine at Mount Sinai, in New York City,
USA. We are seeking highly qualified candidates with an outstanding record 
of research using a variety of computational structural biology tools, 
ranging from molecular modeling, molecular dynamics simulations, free 
energy calculations, and enhanced sampling algorithms to investigate 
molecular mechanisms underlying membrane protein function. 

The ideal candidate would have a Ph.D. degree in Physics, Chemistry, 
Biophysics, Theoretical/Computational Chemistry, or related discipline, 
and a strong background in computer simulations. Proven expertise in 
computational approaches for drug design such as ligand-based and 
structure-based drug design, virtual screening, docking, pharmacophore 
analysis, hit2lead and lead optimization are pluses. Strong communication 
skills, and an ability to both collaborate with peers and train students 
effectively are required. The position is available immediately.
Qualified applicants should send a CV and at least 2 reference names by 
email to Dr. Marta Filizola at Applications 
will be considered until the position is filled.

Link to full job posting

Vertex - Research Scientist, Computational Chemist / Modeling and Informatics

(Posted 15 May 2016)

Postdoctoral position in the Shen lab

(Posted 15 May 2016)

Position: post-doctoral fellows
development/implementation of constant pH tools
mechanisms of proton-coupled transporters
Dept Pharmaceutical Science
Computer-Aided Drug Design Center
University of Maryland School of Pharmacy, Baltimore, MD
Dr. Jana Shen (<>)
Jana Shen
Associate Professor
Codirector, Computer-Aided Drug Design Center
Department of Pharmaceutical Sciences
University of Maryland School of Pharmacy
Baltimore, MD<>
(410) 706-4187

Postdoctoral positions at Merck Serono

(Posted 15 May 2016)

From Daniel Kuhn:

New York University Abu Dhabi Postdoctoral Research Associate Position in Computational Chemistry

(Posted 17 May 2016)

The Research Group of Dr. Serdal Kirmizialtin in the Division of Sciences at New York University Abu Dhabi seeks to appoint a Post-Doctoral Associate. The research will focus on the development and use of advanced Molecular Dynamics methods for multiscale simulations of DNA replication and RNA folding. You will find more information at

The successful applicant will have a solid background in physics, chemistry or biology. A PhD in chemistry, physics, or related field with a background in molecular dynamics simulations, ideally in both methods and applications. Computer programming skills are also desirable to develop codes from scratch and modifying existing codes such as GROMACS and AMBER. The ideal candidates will also have expertise in QM/MM calculations.

NYUAD offers a stimulating research environment led by a distinguished research community and supported by state-of-the-art research facilities.

The terms of employment include a very competitive salary, medical insurance, housing allowance, and educational subsidies for children as well as other benefits. Applications will be accepted on a rolling basis and candidates will be considered until the position is filled. To be considered, all applicants must submit a cover letter describing managerial and scientific experience and specify the specific interests in this position, curriculum vitae including a complete list of publications, a one-page summary of research accomplishments and interests, and at least 3 letters of recommendation, all in PDF format. To apply, please visit our website at Include names and addresses of three references to