I am currently a senior scientist at Schrödinger working in the force fields team to improve performance of the proprietary OPLS4/OPLS5 force field on metalloproteins, especially for molecular dynamics and free energy perturbation theory in the context of structure aided drug design. I focus on the generation of accurate QM reference data, gathering of literature reference data, and the validation and stress-testing of the force field models. I also organize and contribute to the FEP Outliers meeting where I assist scientists working on structure-based discovery with the resolution of their FEP prediction outliers vs. experiment. I am a part of the Life Science Software division.
I was previously a NIH Postdoctoral Research Fellow in Richard Friesner's group in the Chemistry Department at Columbia University using auxiliary field quantum Monte Carlo, complemented by density functional theory and coupled cluster theory to study model systems relevant to biology and materials science. I am interested in traditional computational drug discovery methods and tools, particularly force fields (classical or machine-learned), molecular dynamics, and both ligand and structure based drug design.
In January 2020, I completed the online Introduction to Molecular Modeling in Drug Discovery course provided by Schrödinger. In November 2020, I completed the course "Introduction to Molecular Modeling Concepts for Polymers" provided by Schrödinger. In May 2021, I completed the High-Throughput Virtual Screening for Hit Finding and Evaluation course provided by Schrödinger. In November 2021, I completed the Machine Learning Coursera course taught by Andrew Ng from Stanford. In December 2021, I completed the Introduction to Computational Antibody Engineering course provided by Schrödinger. In November 2022, I completed the Free Energy Calculations for Drug Design with FEP+ course provided by Schrödinger. In September 2024, I completed the Visualizing Science with PyMOL 3 course provided by Schrödinger.
I hold a B.S. degree in chemistry from Macaulay Honors College program at Brooklyn College/CUNY (2013), where I did research with Alexander Greer and a Ph.D. in computational/physical chemistry from Yale University (2018), which I received in the group of Victor Batista.
Research Interests:
As a postdoctoral research scientist/fellow, I presented posters and/or PowerPoint presentations at:
As a graduate student, I presented posters and/or PowerPoint presentations at:
As an undergraduate student, I presented posters and/or PowerPoint presentations at:
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