Postdoctoral Fellow-MSH-30040-226

Salary: $74,692

Department: Pharmacological Sciences

Physical work location: 1425 Madison Ave

Name PI or Supervisor: Marta Filizola, 212-659-8690; marta.filizola@mssm.edu

Web link to Lab: www.filizolalb.org

Web link to Department: https://icahn.mssm.edu/about/departments/pharmacological-sciences

Administrative Contact: Yoori Kim, 212-6598651, yoori.kim@mssm.edu

Details of Research Project: 

Dr. Kleiman’s anticipated research will expand and strengthen the Filizola lab’s ongoing computational efforts to advance our understanding of membrane protein conformational dynamics and activation kinetics, with a particular focus on G protein–coupled receptors (GPCRs) and their therapeutic modulation.

Key responsibilities will include:
(a) Performing enhanced molecular dynamics simulations to investigate GPCR structure, dynamics, and activation mechanisms, integrating AI-enhanced simulation strategies and Markov state models to elucidate kinetic selection processes;
(b) Leading in-depth computational analyses of GPCRs and other membrane proteins to define critical structure–function relationships;
(c) Contributing to generative modeling and deep-learning efforts aimed at predicting compounds with defined bioactive properties, supporting the lab’s innovation in AI-driven drug discovery;
(d) Developing and implementing novel computational methodologies that advance the lab’s scientific objectives and inform experimental design;
(e) Rigorously analyzing and interpreting complex datasets to generate mechanistic insights into receptor signaling and activation;
(f) Preparing preliminary data for grant applications and contributing to the drafting of manuscripts for publication in high-impact scientific journals; and
(g) Working collaboratively within the research team, mentoring graduate students, and fostering an inclusive, supportive research environment that promotes intellectual growth and collaboration.

Technical Duties: (include any protocols)

Molecular dynamics simulations, Machine Learning, Algorithm Design, Protein Structure Prediction, Protein Language Models & Conformational Ensemble Prediction, Cheminformatics, HPC & Cloud Scaling, Parallel computation.

Educational and other Requirements for the position: 

PhD in Chemistry, Biophysics, Computational Biology, machine learning, or related discipline.

Experience Required:

PhD-level research training.

Goals/Outcomes of the Research Project: 

Generation of new scientific knowledge and publications in high-impact peer-reviewed journals.

, 858 - Pharmacological Sciences - ISM, Icahn School of Medicine