About Me
Welcome! I am a Research Scientist in the Medicinal Chemistry department at Biogen. My expertise is in computational chemistry and cheminformatics, focusing on quantum-chemical calculations, molecular dynamics simulations, high-throughput computational screening, and machine learning. While I am currently working on drug discovery, my PhD work, as well as my ongoing interests, include the design of new materials for energy storage and conversion applications.
Interests
- Molecular Informatics
- Machine Learning
- Scientific Computing
Education
PhD in Chemical Engineering, 2024
Stony Brook University
MS in Chemical Engineering, 2018
Northeastern University
BE in Chemical Engineering, 2016
American University of Beirut
Experience
Scientist
Developing scientific workflows used daily by medicinal chemists for early‑stage drug discovery and hit identification
Graduate Research Assistant
Developed computational techniques for optimizing electrolytes and electrode/electrolyte interfaces in energy storage devices
Computational and Structural Chemistry Intern
Built and validated a model utilizing physics‐based and machine learning approaches to predict nitrosamine (a carcinogenic and genotoxic compound causing FDA recalls) yield in drug products
Computational Chemistry Co-op
Developed a user‑friendly 3D molecular shape comparison algorithm for virtual high‑throughput screening applications utilizing GPU acceleration
Graduate Research Assistant
Developed a kinetics model for reactions that occur during hydrothermal liquefaction of micro‐algae
Safety Consultant
Reviewed the hazard and operability considerations of a pilot unit that extracts
oil from brown grease using supercritical fluids and recommended actions to mitigate potential risks
Energy Business Analyst
Created cost models for specialty chemicals, equipment, and services used by the
energy sector and developed commodity forecasts and market analysis recommendations
Visiting Research Associate
Synthesized, characterized, and tested different heterogeneous catalysts for Fischer Tropsch reaction and participated in operating and controlling chemical rigs
Undergraduate Research Assistant
Identified a list of pharmaceutical compounds present in the Lebanese water bodies
Software
.js-id-MISPR
Featured Publications
Publications
(2025).
Molecular processes that control organic electrosynthesis in near-electrode microenvironments.
In Journal of the American Chemical Society.
(2024).
ROSHAMBO: Open-source molecular alignment and 3D similarity scoring.
In Journal of Chemical Information and Modeling.
(2024).
From bulk to interface: solvent exchange dynamics and their role in ion transport and the interfacial model of rechargeable magnesium batteries.
In Journal of the American Chemical Society.
(2024).
Knowledge-driven design of fluorinated ether electrolytes via a multi-model approach.
In ResearchSquare.
(2023).
Guiding maps of solvents for lithium-sulfur batteries via a computational data-driven approach.
In Patterns.
(2023).
Non-polar ether-based electrolyte solutions for stable high-voltage non-aqueous lithium metal batteries.
In Nature Communications.
(2022).
MISPR: An open-source package for high-throughput multiscale molecular simulations.
In Scientific Reports.
(2022).
Elucidating the role of reactive nitrogen intermediates in hetero-cyclization during hydrothermal liquefaction of food waste.
In Green Chemistry.
(2022).
An automated framework for high-throughput predictions of NMR chemical shifts within liquid solutions.
In Nature Computational Science.
Cite Code Dataset DOI Research Briefing News Article 1 News Article 2 News Article 3 News Article 4
(2021).
Role of a multivalent ion–solvent interaction on restricted Mg2+ diffusion in dimethoxyethane electrolytes.
In The Journal of Physical Chemistry B.
(2020).
Effect of electrolyte cations on organic electrosynthesis: the case of adiponitrile electrochemical production.
In Journal of The Electrochemical Society.
Contact
- rashaatwi94@gmail.com
- Boston, MA