Roy Nassar

About Roy Nassar

I’m a computational chemist with a Ph.D. in Chemistry and a strong background in molecular simulations, free energy calculations, and protein-ligand modeling. My focus is on developing and applying cutting-edge methods—like enhanced MD and FEP—to support data-driven decision-making in drug discovery.As a Senior Scientist I & II at Schrödinger, I designed and implemented the Protein Reorgization FEP framework to quantify protein sidechain rearrangement & energetics in the context of binding sites. I also applied AB-FEP simulations and enhanced sampling MD protocols across a range of drug targets. My work directly supported internal discovery projects.During my academic training at Stony Brook University in the lab of Dr. Ken Dill, I integrated ML (Rosetta) and NMR data into enhanced MD simulations (the MELD approach), and led our CASP14 team through the time-sensitive protein structure prediction event, which culminated in multiple scientific publications in peer-reviewed journals. I’ve also developed and applied physics-based approaches for simulating protein native states and predicting folding rates using statistical mechanics and data-fitting. In the past, I have studied protein aggregation including the nanomechanical properties of amyloid fibrils using steered MD. I’ve published in journals including JCTC, JMB, and JACS, and served as a reviewer for JCIM.I’m passionate about translating physical and chemical models into real-world therapeutic impact and thrive in collaborative environments that bring together computational, chemical and physical frameworks. I\'m especially drawn to roles where I can help shape scientific direction and contribute to innovative, cross-functional drug discovery efforts.

Experience

1. Senior Scientist - Computational Chemistry

   Vertex Pharmaceuticals

   Dec 2025 — Present · Boston, MA, US

Education

• Stony Brook University

  PhD Chemistry

  2016 — 2022

• The University of British Columbia

  Bachelor's degree, Biophysics

  2007 — 2013

• The University of British Columbia

  Master's degree, Genome Science and Technology

  2013 — 2015

Skills

• Molecular Dynamics
• Research
• Biophysics
• Computational Biology
• Biochemistry
• Physics
• Bioinformatics
• Computational Modeling
• Structural Biology
• Molecular Biology
• Spectroscopy