Organized by Simons Center faculty members Yingkai Zhang, Glen Hocky, and Stefano Martiniani, today begins the NYC AI4Chemistry Summit 2025, a two-and-a-half-day in-person event to spur advances in AI applications in chemistry. Topics span biology, materials, and organic/small molecule applications as well as relevant advances in AI and machine learning. The Summit brings together an audience of more than 250 researchers drawn from academia and industry.
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Work from within the Schlick group was chosen as the March 7th cover of the cover of Journal of Chemical Physics. In their work, Incorporating Multiscale Methylation Effects into Nucleosome-Resolution Chromatin Models for Simulating Mesoscale Fibers, the authors investigate the mechanisms by which H3K9 and H3K27 trimethylation (H3K9me3 and H3K27me3) influence chromatin structure and gene regulation.
Applications are now open for the next round of Simons Center Postdoctoral Fellowships.
Fellows are appointed for up to 18 months, contingent on a start date on or before June 1, 2025. Fellows receive a highly competitive annual stipend of $85,000, benefits, plus research and travel funds of up to $10,000, per year including up to $2000 of relocation costs.
Applications are due midnight, March 1, 2025. Click here for details.
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.”
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/
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.
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.
In a first of its kind experiment at NYU Chemistry, a Team teaching the graduate molecular biochemistry course designed an immersive experience for students where they engaged with molecular legos in silico while exploiting their chemical intuition to understand the interaction of a drug with its target. This exercise was designed by Prof. Saumya Saurabh, and graduate students Julian von Hofe and Thomas Kelly to introduce students to famous protein deep learning models, like AlphaFold, and also gave them the opportunity to experiment with new technologies like DiffDock paired with visualization software such as LigPlot.
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.
Kathleen Conlon Hinge
Program Administrator
Simons Center for Computational Physical Chemistry
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