Computational Staff Scientist

Summary of Position

This Staff Scientist will be under the direct supervision of the co-Director of the Center for Drug Design (CDD), with the overall goal of advancing key CDD projects in drug discovery, by providing center-wide computational chemistry / biology support. The main duties will be to conduct molecular docking to aid in structure-based drug design, carry out virtual screenings using structure- or ligand-based approaches, perform free energy calculations, and predict protein structures as well as drug ADME and toxicity properties.

The success of this position will require expertise in quantum chemistry, molecular mechanics methods, and molecular dynamic simulation, skills in molecular modeling and protein structure prediction, the ability to work in a highly collaborative team environment, and working knowledge in AI / ML in drug discovery. The successful candidate is expected to work largely independently with minimal supervision.

• Conduct molecular docking to aid in structure-based drug design.
• Carry out virtual screenings using structure- or ligand-based approaches.
• Perform free energy calculations.
• Predict protein structures.
• Curate and maintain a searchable in-house compound database.
• Create compound structure data files suitable for high throughput docking.
• Predict drug ADME and toxicity properties in silico using computational and AI models.

• Equipment management
• Molecular docking user training

• Ph.D. in computational chemistry, Cheminformatics, Bioinformatics, Biophysics or a related field.
• Strong foundation in theoretical physical chemistry and organic chemistry.
• Demonstrated expertise in quantum chemistry, molecular mechanics methods, and molecular dynamic simulation.
• Demonstrated knowledge on protein-ligand molecular interactions.
• Proven record in productive scientific research.
• Ability to work effectively both independently and collaboratively.
• Strong interpersonal and communication skills.

• Demonstrated experience in computer-aided drug design, including molecular docking, Alpha Fold structural prediction, structure- or ligand-based virtual screening, free energy calculations.
• Demonstrated user experience with one or more of the standard modeling program suites (Schrödinger, MOE, etc).
• Proven ability to write project reports and manuscripts.
• Ability to work independently, design and execute research projects, and communicate scientific findings, with minimal supervision.

• Full time - 100% Appointment
• Pay range: $70,000 - $80,000 depending on education, qualifications and experience
• The position is 100% on site.
• Please visit the Office of Human Resources website for more information regarding benefit eligibility.