Associate Computational Scientist- Pharmacological Sciences

The Associate Computational Scientist will assist laboratory personnel in computational studies aimed at elucidating the kinetic and thermodynamic mechanisms by which ligands with varying efficacies, including positive allosteric modulators (PAMs) regulate the activation and signaling of G protein-coupled receptors (GPCRs), with particular emphasis on the μ-opioid receptor. The research combines long-timescale molecular dynamics simulations, adaptive sampling, enhanced sampling techniques, and Markov state modeling (MSMs) to characterize transient conformational states and quantify ligand-dependent transition pathways that are inaccessible to experimental structural biology alone. The project integrates computational structural biology with cryo-electron microscopy to determine how allosteric modulators alter receptor activation kinetics, signaling efficacy, and receptor-transducer interactions. These mechanistic insights will guide the rational discovery and optimization of novel PAMs that enhance therapeutic efficacy while minimizing adverse effects, thereby accelerating the development of safer analgesics and other GPCR-targeted therapeutics. The position will also contribute to (a) the development of generative deep learning frameworks for GPCR dynamics that infer collective variables and conformational landscapes from molecular simulations, enabling efficient sampling of receptor activation pathways and predictive modeling of signaling kinetics, and (b) the training and application of large language models using real-world data.

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About the Mount Sinai Health System:

Mount Sinai Health System is one of the largest academic medical systems in the New York metro area, with more than 48,000 employees working across eight hospitals, more than 400 outpatient practices, more than 300 labs, a school of nursing, and a leading school of medicine and graduate education. Mount Sinai advances health for all people, everywhere, by taking on the most complex health care challenges of our time — discovering and applying new scientific learning and knowledge; developing safer, more effective treatments; educating the next generation of medical leaders and innovators; and supporting local communities by delivering high-quality care to all who need it. Through the integration of its hospitals, labs, and schools, Mount Sinai offers comprehensive health care solutions from birth through geriatrics, leveraging innovative approaches such as artificial intelligence and informatics while keeping patients’ medical and emotional needs at the center of all treatment. The Health System includes more than 9,000 primary and specialty care physicians; 13 joint-venture outpatient surgery centers throughout the five boroughs of New York City, Westchester, Long Island, and Florida; and more than 30 affiliated community health centers. We are consistently ranked by U.S. News & World Report's Best Hospitals, receiving high "Honor Roll" status, and are highly ranked: No. 1 in Geriatrics, top 5 in Cardiology/Heart Surgery, and top 20 in Diabetes/Endocrinology, Gastroenterology/GI Surgery, Neurology/Neurosurgery, Orthopedics, Pulmonology/Lung Surgery, Rehabilitation, and Urology. New York Eye and Ear Infirmary of Mount Sinai is ranked No. 12 in Ophthalmology. U.S. News & World Report’s “Best Children’s Hospitals” ranks Mount Sinai Kravis Children's Hospital among the country’s best in several pediatric specialties. The Icahn School of Medicine at Mount Sinai is ranked No. 11 nationwide in National Institutes of Health funding and in the 99th percentile in research dollars per investigator according to the Association of American Medical Colleges. Newsweek’s “The World’s Best Smart Hospitals” ranks The Mount Sinai Hospital as No. 1 in New York and in the top five globally, and Mount Sinai Morningside in the top 20 globally.

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The Mount Sinai Health System is an equal opportunity employer, complying with all applicable federal civil rights laws. We do not discriminate, exclude, or treat individuals differently based on race, color, national origin, age, religion, disability, sex, sexual orientation, gender, veteran status, or any other characteristic protected by law. We are deeply committed to fostering an environment where all faculty, staff, students, trainees, patients, visitors, and the communities we serve feel respected and supported. Our goal is to create a healthcare and learning institution that actively works to remove barriers, address challenges, and promote fairness in all aspects of our organization.