We are always looking for talented individuals to work with us.
Lead Software Scientist for the Open Forcefield Consortium
The Open Forcefield Consortium [http://openforcefield.org] seeks a Lead Software Scientist to coordinate open source software development efforts for an interdisciplinary academic team developing next-generation molecular mechanics forcefields and associated parameterization infrastructure.
This exciting new initiative spans several academic institutions and will be supported by a pharmaceutical industry consortium, with potential for long-term support from the NIH and other agencies. The effort focuses on building open source toolkits to facilitate the development, evaluation, and application of new biomolecular forcefields for molecular simulation intended for use in multiple domains, such as the prediction of protein-ligand binding free energies, small molecule physical properties, and other phenomena. The goal is to build a modern parameterization toolkit to advance forcefield science and support the development of new, high quality, open forcefields that improve the accuracy of predictive tools for molecular design.
The Lead Software Scientist will be expected to:
- Architect APIs for the primary interoperable components of the Open Forcefield Consortium toolkits to enable academic researchers across different sites to develop API-compliant modules as part of their research efforts
- Help develop documentation for Open Forcefield toolkits
- Establish best practices software development guidelines the Consortium will follow in coordination with research groups, pharma Consortium members, and the Molecular Sciences Software Institute (MolSSI)
- Oversee the merging of code developed in research laboratories into the main Open Forcefield toolkits via pull requests, helping ensure code quality, test coverage, and documentation guidelines are followed
- Act as a primary point of contact for supporting pharma Consortium members
- Coordinate with MolSSI Software Scientists to keep abreast of current software development best practices, useful tools, and relevant developments in the molecular simulation software world
The position is likely to be based at one of the participating institutions (UC San Diego, UC Irvine, UC Davis, University of Colorado Boulder, and Memorial Sloan Kettering Cancer Center in NYC) with possible alternate locations at the Molecular Software Sciences Institute (MolSSI) in Virginia, or in the San Francisco Bay Area. Applicants willing to consider any of these locations are especially encouraged to apply, as applicant preferences may be a factor in determining location.
A qualified candidate must have:
– A strong science background in the physical/life sciences and experience with scientific software development
– Significant Python expertise
– Experience managing, maintaining, and contributing to open source software
– Experience with community building and helping to build sustainable software packages
– Experience with collaborative software development and version control environments such as GitHub
An ideal candidate would also have:
– Experience with Python and its bindings to other languages such as C++
– Experience with continuous integration testing, such as Travis CI and AppVeyor
– Experience with Python deployment schemes, such as conda packages and pip wheels
– Experience with traditional HPC infrastructures (e.g., academic GPU clusters, XSEDE resources)
– Experience with both cloud infrastructure (AWS, GCE) as some compute framework and databases will be cloud-based
To apply, send a cover letter, CV or resume, and contact information for at least three references to David Mobley at dmobley+OpenFF@gmail.com to be distributed to Consortium governance. Your application must include documentation providing evidence of your scientific software development expertise and qualifications — ideally in the form of links to open source software you contribute to (e.g., GitHub pages). If this is not possible (e.g., if most of your code development work has been proprietary) please contact us about alternative possibilities.
Joint Open Force Field Initiative / XtalPi Distinguished Postdoctoral Fellowship
The Open Force Field Consortium (OpenFF, openforcefield.org) and XtalPi, Inc. (xtalpi.com) seeks a Distinguished Postdoctoral Fellow to perform cutting-edge research in a unique academic-industrial joint effort.
OpenFF is an academic collaboration (based at UC Irvine / UC Davis / UC San Diego / Univ. Colorado Boulder / Sloan Kettering Institute in New York) that seeks to develop next-generation molecular mechanics force fields and associated parameterization software and data infrastructure. XtalPi is a pharmaceutical technology company founded in 2014 that is introducing revolutionary advances in drug research and development, and has established strategic partnerships with several major pharmaceutical companies and recently completed a Series B funding round with Sequoia, Tencent, and Google.
The Postdoctoral Fellow will work with OpenFF and XtalPi to improve the accuracy of molecular mechanics force fields for predicting crystal structures and binding free energies. The work spans the disciplines of force field development/validation and Bayesian inference, and seeks to answer the fundamental scientific questions: 1) What regions of chemical space are critical failures for current force fields? 2) What are the fundamental limitations of (a) current functional forms and (b) parameterization methods?
The position spans a two-year project period that involves a gradual transition from the OpenFF side to the XtalPi side. In Year 1, the Fellow will be hosted for ~9 months in one of the academic groups (to be determined by the OpenFF PIs, XtalPi, and the Fellow) and ~3 months at XtalPi in Shenzhen, China or Boston, MA. In Year 2, the time division will be 3-6 months academic / 6-9 months XtalPi. The Fellow will be considered for full-time employment at XtalPi after Year 2.
We seek a highly talented candidate for this position with the following skills:
A Ph.D. in physics, chemistry, chemical engineering or a related field is required;
Significant experience with molecular simulations is desired;
Solid background in statistical mechanics and programming is desired;
Good understanding of force field formats and software representations is desired;
Good cheminformatics experience/understanding is desired;
Good understanding of space groups for crystal structure operations is desired;
Experience with machine learning and/or Bayesian inference is desired.
The position includes a competitive salary and benefits, as well as housing arrangements to defray the costs of living and working in two geographical locations. To apply, send a cover letter including a description of research interests, CV or resume, and contact information for at least three references including name, institution, and email address to leeping (at) ucdavis.edu and/or szhr (at) xtalpi.com to be distributed to OpenFF PIs and XtalPi scientists.
Applications should be received by June 1, 2018. The start date is planned for Fall 2018.