Molecular Simulation and Modeling Scientist

Boston, MA
General – General /
Full-Time /
Psivant is seeking a computational scientist with expertise in molecular simulations and drug discovery to join our dynamic, multidisciplinary team. We are looking for a self-motivated individual who thrives in a fast-paced, highly collaborative environment that integrates computational and wet lab capabilities to drive our programs to the clinic. The ideal candidate will utilize advanced computational strategies across various stages of drug discovery, including hit identification, hit-to-lead expansion, and lead optimization.
The ideal candidate will be skilled in using computational methods to advance drug discovery projects, analyze simulation results, derive actionable hypotheses from simulations, and effectively communicate findings to the team. The successful candidate will collaborate closely with medicinal chemists, biophysicists, biologists, and the computational team to provide actionable insights and strategic guidance.

About Psivant Therapeutics
Psivant Therapeutics is accelerating drug discovery and creating better therapeutics through a computation-centric[AS1]  molecular design paradigm. Employing state-of-the-art methods and technologies, our team explores large chemical spaces and conducts free energy calculations weekly on thousands of molecules. Our research primarily targets the TNF superfamily, striving to deliver first-in-class drugs that establish innovative therapeutic options. that leverages best-in-class methods and technologies arising from decades of research and innovation.
We have assembled a diverse team with extensive experience across research disciplines ranging from physics and computer science to chemistry, biology, biochemistry, and structural biology. This continuum of complementary skills is essential for driving our scientific vision and bringing meaningful therapeutics to patients in need. We are patient-inspired, perseverant, synergistic, supportive, intrepid, and inclusive. If you are inspired to bring better medicines to patients within a collaborative organization that combines advanced computation with drug discovery, then Psivant could be the right place for you.
Here are Psivant – we are a lean, high performing team. We want individuals who are both smart and collaborative– who want to get things done. We push boundaries for growth in both ourselves and our science. We look for people who thrive in high-paced, nimble, early-stage biotech environments.

Read More about Us
·      Team:                     
·      Our Story:              
·      Vision and Values:

Key Job Responsibilities

    •  Simulation and Analysis: Apply and analyze advanced molecular dynamics and free energy simulations to support drug design and biophysics experiments.
    • Strategic Planning: Work collaboratively with computational, biophysics, and drug design scientists to plan both short-term and long-term objectives, ensuring alignment with the requirements and timelines of our drug discovery projects.
    • Data Interpretation: Analyze and interpret simulation data to guide drug design and experimental strategies.

Key Qualifications

    • PhD in computational chemistry, theoretical chemistry, physics, or a closely related field
    • Demonstrated experience with free energy calculations and molecular dynamics simulations.
    • Proficiency in Python scripting.
    • Excellent organizational skills and attention to detail.
    • A strong passion for learning new concepts and technologies.
    • Excellent team-oriented communication skills.

Nice-to-Have-Skills (not required)

    • Experience with cheminformatics.
    • Knowledge of good practices for software development.
The Opportunity
This position provides an opportunity to join a team at the cutting edge of drug discovery, contributing to projects that aim to advance medical science and enhance patient outcomes. If you have a passion for computational chemistry and want to make a meaningful contribution within a dynamic scientific community, we would love to hear from you.