We have an opening for a highly motivated Staff Scientist with expertise in molecular modeling and molecular dynamics simulations of biological systems with exposure to quantum mechanics calculations to join us in an industry collaboration on drug discovery. You will be an integral member of an interdisciplinary team working with pharmaceutical and biotechnology companies. You will be responsible for conducting research in virtual screening, hit identification and lead optimization for both small molecules and peptides discovery. You will be encouraged to apply established tools but also design new methods/tools to answer specific questions. You will work with a team of (LLNL) computational chemists, medicinal chemists, and experimental biologists to enable innovative solutions toward delivering an efficacious Investigative New Drug entity. This position is in the Biochemical and Biophysical Systems group of the Biosciences and Biotechnology Division.

In this role you will:

• Conduct advanced research to design and develop drug candidates, both independently and as a team member.
• Perform and automate high throughput molecular dynamics simulations to predict protein function and protein-ligand binding.
• Work with medicinal chemists, biologists to guide the optimization of drug candidates.
• Develop new analytics to analyze results from complex biology experiments and simulations.
• Develop collaborations with external partners (Universities, Industry, other National Laboratories) to advance computational biology simulation efforts.
• Prepare complex and detailed weekly progress reports to support project needs and deadlines. Prepare complex written analyses and verbal briefings, and present research results at corporate meetings.
• Write proposals, secure funding, and establish independent research projects.
• Interact with senior project staff and management to influence programmatic decisions.
• Perform other duties as assigned.