Molecular Dynamics Research Scientist

About Us

Exscientia is an AI-driven precision medicine company committed to discovering, designing and developing the best possible drugs in the fastest and most effective manner. Exscientia developed the first-ever functional precision oncology platform to successfully guide treatment selection and improve patient outcomes in a prospective interventional clinical study, as well as to progress AI-designed small molecules into the clinical setting.

Our internal pipeline is focused on leveraging our precision medicine platform in oncology, while our partnered pipeline broadens our approach to other therapeutic areas. By pioneering a new approach to medicine creation, we believe the best ideas of science can rapidly become the best medicines for patients.

The Role

In this role, you will innovate, develop, and deploy novel molecular dynamics (MD) methods to enhance our capabilities. You will collaborate with teams from AI, Medicinal Chemistry, Computational Chemistry, and Engineering Operations to ensure we deploy the best and most relevant methods for our drug hunters.

Please note this is a hybrid role and regular travel is required to our offices in Oxford, UK (approximately 3 days per week), with flexibility to work from home in the UK the remaining time. We are a flexible working organisation and we’re willing to consider other options which would provide similar contact time with the team.

You will have the opportunity to:

• Develop algorithms and MD methodologies (eg. RBFE, ABFE, metadynamics) and deploy them into our physics-based platform that operates within our Design-Make-Test closed loop system.
• Drive hypothesis testing (eg. protein-ligand interactions) for live projects by championing the use of state-of-the-art methods within a co-design framework, along side drug hunters.
• Communicate results to cross-functional teams and help drive compound optimisation cycles.
• Keep up with the latest scientific developments, evaluate new technologies and have the opportunity to present both internally and externally as well as publish peer-reviewed articles.
• Continually learn and develop through exposure to all scientific disciplines within the drug discovery process from target validation to candidate selection.

Requirements

Essential skills:

• PhD in Physics, Chemistry, Computational Chemistry, Computational Biology, or related field, or equivalent research experience.
• Knowledge of drug discovery processes and the application of molecular dynamics in this field.
• Expertise in Python programming.
• Experience in developing open-source and/or commercial software (eg. Amber, GROMACS, OpenFF, and other relevant MD packages).
• Proven track record in method development for molecular simulations or computational chemistry.
• Familiarity with the latest machine learning methods (eg. neural network potentials, PyTorch, and uncertainty quantification).

Desirable skills:

• Understanding of statistical mechanics.
• Experience running large-scale jobs on cloud-based infrastructure and / or HPC clusters.
• Familiarity with UNIX and Linux command line interface.
• Experience with quantum mechanics software and methods.

• Join our inclusive, collaborative and intellectually stimulating organisation with an exciting mission and strong values.
• As a learning organisation, we provide access to learning and development opportunities and will place you at the forefront of your career growth at Exscientia.
• We employ brilliant people so we pay highly competitive salaries. Additionally, our employees are eligible for a company-wide annual bonus and receive new joiner and annual share awards.
• Enjoy our generous 28 days holiday allowance plus public holidays, with flexibility to carry over or purchase extra holidays.
• We also offer flexible working to find a healthy work-life balance that works for you.
• Create amazing memories or progress your personal and professional development with our four-week paid sabbatical after four years of service.
• We’re leading the way in progressive leave offering enhanced policies so you feel supported no matter the life event. This includes generous parental, fertility, menopause and family emergency leave, and much more.
• Additionally, we support childcare costs for children aged 0-5 through our affordable childcare scheme.
• Take advantage of two generous salary exchange schemes to claim discounts on a brand new electric vehicle and cycling equipment worth up to £3,500.
• As a healthcare company, we understand the importance of health and wellbeing so we provide comprehensive private health insurance, dental and vision benefits for you and your family.
• We also provide plenty of access to mental health support including therapy and counselling sessions plus an employee assistance program for help with lifestyle issues such as bereavement, family problems or money management.
• To help safeguard the future for you and your loved ones, we also offer pension and life cover.
• Have fun with colleagues at our in-person and remote social events! Get competitive at a quiz or bake off, or relax at a movie night or picnic - there’s something for everyone.
• Collaborate with your team at our uplifting offices and choose a design-led breakout space to inspire creativity. Help yourself to free drinks, snacks and freshly ground coffee in our fully stocked kitchens. Some of the best ideas start with a coffee break!
• Feel inspired in our high spec labs where you will use state-of-the-art equipment and instruments that empower you to do your best work.
• We’ll even support your home office environment with an allowance for furniture and equipment to make your space as comfortable and productive as possible.
• Learn more about why our team enjoy working at Exscientia here

DEIB

At Exscientia, we are committed to building a diverse, equitable, and inclusive environment where every employee belongs.

We celebrate and value the diversity of our team, recognising that our differences drive our creativity and innovation forward. This applies to differences in ethnicity, nationality, cultural heritage, age, religion, mental and physical ability, neurodiversity, gender identity and expression, sexual orientation, marital and civil partnership status, family status, and socioeconomic background.

We are committed to providing fair treatment, opportunity and advancement for all employees, and we strive to create an inclusive environment where everyone feels valued, respected and empowered to bring their best selves to work.

If you require any support or adjustments to interact with us, please email careers@exscientia.co.uk