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The Simons Center co-sponsored the second annual AI-in-Bio hackathon that brought 70 participants to NYU on Saturday, November 9.  Intended to facilitate collaboration between computer scientists and biologists, BioHack NYC featured speakers & mentors who are creating impact using AI in biology as well as datasets and other tools to help teams develop and build their ideas.  Participants competed in 13 teams to build AI/ML tools to accelerate research in the life sciences.  The winning team, calling itself Klik, is pictured above.

Accurately describing the influence of quantum tunneling is essential for understanding many chemical reactions. In a recent paper published in the Journal of Chemical Physics, Simons Postdoctoral Fellow Joseph Lawrence combines a new real-time formulation of instanton theory with techniques from asymptotic analysis to derive a semiclassical theory for reaction rates that is valid at any temperature — overcoming the breakdown of traditional instanton theory at the “crossover temperature.”

Reference

Joseph E. Lawrence; “Semiclassical instanton theory for reaction rates at any temperature: How a rigorous real-time derivation solves the crossover temperature problem”; J. Chem. Phys. 161, 184115 (2024). DOI: https://doi.org/10.1063/5.0237368  arXiv: https://arxiv.org/abs/2409.02820

Simons Postdoctoral Fellow, Jinggang Lan, together with EPFL researchers, Majed Chergui and Alfredo Pasquarello, has studied the intricate interactions between electrons and their solvent environments.   Their work, recently published in Nature Communications, represents a major step in understanding a critical process of many chemical phenomena, and might be the first step to improving energy conversion technologies.

Details may be found on the EPFL news release.

REFERENCE

Jinggang Lan, Majed Chergui, Alfredo Pasquarello. Dynamics of the Charge Transfer to Solvent Dynamics in Aqueous Iodide. Nature Communications 21 March 2024. DOI: 10.1038/s41467-024-46772-0

The Simons Center shall sponsor the spring quarterly meet-up of the New York Area Group for Informatics and Modeling (NYAGIM). NYAGIM is a community of greater New York City area scientists focused on the advances of in silico methods related to drug discovery, and how they increasingly impact and transform pharmaceutical research.  The featured speaker is Melissa Ford from Kymera.  Lecture is from 6 – 7pm in Jurow Lecture Hall, followed by networking from 7 – 8pm.  See our Events page for details.

The Summer Undergraduate Research Program in Computational Physical Chemistry at NYU offers an intensive interdisciplinary research experience in the exciting area of theoretical chemistry.  Students chosen for this 10-week summer program receive a stipend of $10,000 and work closely with a faculty mentor on a project of common interest.  The program is open to U.S. students who do not already attend NYU.   Applications open January 1, 2024.  Click here for details.

Simons Center Faculty and NYU Chemistry Professors Tamar Schlick and Yingkai Zhang are among the 12 presenters at the NYC Regional Computational Structural Biology Symposium to be held at Albert Einstein College of Medicine on November 9, 2023.  The all-day event is free but registration is required.  

The Simons Center shall host an all-day, in-person Symposium on Monday, October 9, to showcase the work of postdoctoral researchers within the Simons Center and the larger NYU Theoretical Chemistry area.  For agenda and registration details, please visit our Events page.

NYU’s Chemistry Department and the Simons Center for Computational Physical Chemistry will jointly host an all-day Symposium on Molecular Mechanisms of Mechanosensing on Friday, October 20, on the Washington Square campus of NYU.  The Symposium organizer, Glen Hocky, is an Assistant Professor of Chemistry at NYU, whose research areas encompass simulation methods development, protein biophysics, and soft matter physics.   The complete Symposium agenda and registration details are available on the Simons Center Events page.

Research from the Schlick Group published this month in the journal Proceedings of the National Academy of Sciences has been selected to appear in the PNAS Showcase on Kudos.  The findings will provide insights in developing anti-viral therapeutics for a broad spectrum of coronaviruses.

Schlick writes: “It was rewarding to see how pure math, namely graph theory, can be used here so crucially to generate conformational landscapes of coronaviruses and propose RNA mutations that suppress key RNA structural transitions important to viral propagation. The RNA-As-Graphs (RAG) framework we have developed for years has relevant medical utility.”

Schlick postdoc Shuting Yan adds, “Studying RNA structures via mathematical modeling helps understand RNA structural evolution. The design of minimal mutations via our graph-based inverse folding algorithm can serve as potential therapeutic avenues.”

Reference

Yan, S., Zhu, Q., Hohl J., Dong, A., and Schlick, T., Evolution of Coronavirus Frameshifting Elements: Competing Stem Networks Explain Conservation and Variability, Proc. Nat. Acad. Sci., 120 (20) e2221324120 (2023)