Project Grant 2102189

The University of Rochester received a $490,637 three-year Project Grant award from the National Science Foundation Division of Chemistry under the Mathematical and Physical Sciences federal grant program (CFDA 47.049) to develop new theoretical approaches for simulating quantum dynamics of polariton photochemistry processes. Dr. Pengfei Huo and his research group will use the funding to create accurate and direct simulation methods for molecule-cavity hybrid systems, investigating dynamics to...

This National Science Foundation Project Grant of $418,678 awarded on August 15, 2022 will support the development of computational tools to model complex chemical reactions through dimensionality reduction and machine learning techniques. Under the federal Mathematical and Physical Sciences program (CFDA 47.049), Dmitrij Rappoport of the University of California, Irvine will create low-dimensional representations of potential energy surfaces using nonlinear dimensionality reduction and...

This National Science Foundation Project Grant of $536,946 will support research at the University of California, San Diego from September 2022 through August 2025 under the Mathematical and Physical Sciences program (CFDA 47.049). The award will fund the development of rigorous scientific theories and powerful computational tools to model biomolecular interactions. Researchers will design advanced numerical methods to simulate drug and protein binding/unbinding kinetics, incorporating molecular...

This $221,000 National Science Foundation project grant funds research at the University of Texas at Dallas to develop a control theoretic framework for modeling protein folding and unfolding pathways. The goal is to enable accurate in silico prediction of protein conformational dynamics with applications in computer-aided drug design, nano-machine control, and treatment of protein misfolding diseases. The researchers will apply optimization-based nonlinear control methods to guide protein...

This $174,769 National Science Foundation Project Grant supports the acquisition of a high-pressure stopped-flow spectrophotometer/fluorimeter system at Rensselaer Polytechnic Institute. The instrument, the first of its kind in the U.S., will be housed in RPI's Analytical Biochemistry Core Facility to study biological systems under extreme conditions. It will enable research on the effects of high hydrostatic pressure on biological macromolecules and enzyme kinetics, furthering understanding...

This National Science Foundation Project Grant of $276,578 will fund research at the University of Michigan-Dearborn to develop a control theoretic framework for guided protein folding and unfolding pathways. The research aims to advance computationally efficient and numerically stable algorithms to accurately predict protein conformational dynamics under the NSF Engineering Directorate's CFDA 47.041 program. Key products include a non-iterative quadratic programming control scheme over...

Alex Mironenko of the University of Illinois at Urbana-Champaign will develop minimally empirical reactive interatomic potentials from first principles for accelerating chemical reaction simulations and materials discoveries under this $760,680 Project Grant from the National Science Foundation Division of Chemistry. The funding supports the project "Minimally Empirical, First Principles-Derived Reactive Potential for Accelerated Simulations of Chemically Interacting Systems" from June...

This National Science Foundation (NSF) Division of Chemical, Bioengineering, Environmental, and Transport Systems Project Grant, CFDA 47.041, provides $452,847 to Rensselaer Polytechnic Institute (RPI) for research on protein behavior in microgravity environments. The funding will enable RPI to develop predictive models for how protein solutions flow and undergo structural changes in the absence of solid surfaces, to further fundamental science and industrial applications like pharmaceutical...

The National Science Foundation has awarded a $500,000 Project Grant from the Division of Chemistry's Mathematical and Physical Sciences program (CFDA 47.049) to Professor Arthur Suits of the University of Missouri-Columbia. The grant supports the development of new tools and applications for studying radical-radical reactions using broadband rotational spectroscopy. Key goals include: Investigating low-temperature kinetics of reactions involving formyl, acetyl, hydrogen, and amino radicals with...

This three-year, $338,355 Project Grant from the National Science Foundation's Division of Chemistry and Mathematical and Physical Sciences program will support the development of new machine learning methods to design DNA and RNA aptamers for molecular targets. Principal Investigator Petr Sulc of Arizona State University will use restricted Boltzmann machine architectures to analyze sequences from selection experiments and naturally occurring non-coding RNAs to extract structural and sequence...