The Laboratory for Biomolecular Simulation Research () and Institute for Quantitative Biomedicine () at Rutgers, the State University of New Jersey, is seeking a drug discovery development and application scientist at the postdoctoral level. The LBSR is directed by Professor Darrin York, and is dedicated to the development and application of innovative biomolecular simulation tools for enzyme design and drug discovery. The successful candidate will lead projects aimed at the design, implementation, testing and application of new alchemical free energy and enhanced sampling simulation methods, workflows and novel quantum and deep-learning force fields for drug discovery. These methods will combine classical, quantum mechanical and machine learning potentials that will be integrated into the AMBER Drug Discovery Boost package and ultimately into the next-generation AMBER software suite used worldwide. The postdoctoral scientist in this position is expected to not only work to pioneer next-generation methods for drug discovery at Rutgers LBSR, but also work closely with leading pharmaceutical industries both nationally and internationally. In this way, this position provides opportunities to contribute to cutting-edge technology development at Rutgers, while gaining industry exposure and experience that will help to establish a more powerful professional network.

Applicants must hold a PhD in chemistry, physics, biomedical engineering, computer science or a related area, have a deep working knowledge of theoretical/computational chemistry, and a solid publication track record.

Proficiency in the use of molecular simulation methods is requisite, particularly alchemical free energy methods, as well as high-performance computing and object-oriented programming experience (particularly python and C++, and GPU programming). Strong written and oral communication skills in English, as well as the ability to independently prepare scientific manuscripts.

Applications will involve use of new methods and software developed at the LBSR that has been integrated into the AMBER and AMBER Drug Discovery Boost packages.

Predominantly operates in an office environment using computer workstation and/or laptop computer, participates in both physical and virtual team meetings, and periodically attends workshops and/or conferences that entail domestic or international travel.

Applicant is expected to develop and apply new alchemical free energy simulation methods, workflows and force fields for drug discovery. Duties will involve software development, testing and documentation, applications to relative and absolute ligand-protein binding, analysis of thermodynamic graphs, and maintaining currency in the relevant literature and state-of-the-art technology, and actively engage in a team environment.