This $349,281 federal Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences (CFDA 47.049) program supports the development of a new polarizable 3-dimensional reference interaction site model (P3DRISM) implicit solvent model. The principal investigators, Xuhui Huang of the University of Wisconsin, Madison and Pengyu Ren of the University of Texas, Austin, will create this novel polarizable solvent model to enable efficient and accurate molecular...
The National Science Foundation (NSF) Division of Chemistry awarded a $500,000 Project Grant titled "TOPICS IN PROTEIN AND RNA FOLDING AND DYNAMICS" to the University of Texas at Austin under the Mathematical and Physical Sciences program (CFDA 47.049). This 4-year grant will support Professor Devarajan Thirumalai's research on the computational modeling of protein and RNA interactions and dynamics. Key focus areas include developing new methods to simulate intrinsically disordered...
The National Science Foundation Division of Chemistry awarded the University of Wisconsin-Madison $650,000 under the Mathematical and Physical Sciences program (CFDA 47.049) to develop methods for accurately and efficiently incorporating nuclear quantum effects into ab initio molecular dynamics simulations. Principal Investigator Dr. Yang Yang and his research group will continue developing Constrained Nuclear-Electronic Orbital Density Functional Theory and its integration with molecular...
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...
Alberto Perez of the University of Florida was awarded a $650,000 Project Grant from the National Science Foundation's (NSF) Mathematical and Physical Sciences program (CFDA 47.049) to develop new computational methods for characterizing nucleic acid structure, recognition mechanisms, and function. Over a five-year period ending in November 2027, Dr. Perez and his research group will pursue the development of enhanced sampling methods and Bayesian inference strategies to better model the...
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 $300,000 Project Grant award from the National Science Foundation's (NSF) Division of Chemistry under the Mathematical and Physical Sciences program (CFDA 47.049) aims to develop robust, reliable, and sustainable cyberinfrastructure products that integrate constrained nuclear-electronic orbital functionalities into widely used quantum chemistry and molecular dynamics software packages. The key products to be delivered include modular extensions of the constrained nuclear-electronic...
This Project Grant from the National Science Foundation Division of Chemistry, under the Mathematical and Physical Sciences program (CFDA 47.049), provides $510,000 to Professor Daniel Crawford of Virginia Polytechnic Institute and State University for research developing computational methods to model chiral molecules from August 1, 2022 to July 31, 2025. Professor Crawford and his team will work to advance high-accuracy modeling of chiroptical properties by streamlining reduced-scaling coupled...
The National Science Foundation's Division of Chemistry awarded a $514,668 Project Grant to the University of California, Merced to develop new theoretical methods for simulating quantum effects in protonated water clusters. The project, titled "State-Resolved Vibrational Spectra of Fluxional Protonated Water Clusters via Tensor Network States", aims to enable efficient and accurate simulation of these clusters, which are key to understanding the fundamental properties of water. The...
Under a $530,000 National Science Foundation Project Grant awarded August 1, 2023 through the Mathematical and Physical Sciences program (CFDA 47.049), Professor Anatoly Kolomeisky of William Marsh Rice University and his research group will develop quantitative models and theoretical frameworks to understand the role of heterogeneity in chemical and biological processes. Through analytical models, numerical calculations, machine learning, and molecular dynamics simulations, the team will...
This $378,025 federal Project Grant award from the National Science Foundation's (NSF) Division of Chemistry's Chemical Theory, Models and Computational Methods Program will support the development of a new polarizable implicit solvent model, called Polarizable-3DRISM (P3DRISM), to enable efficient and accurate molecular dynamics simulations of RNA systems.
The primary awardees, Xuhui Huang from the University of Wisconsin-Madison and Pengyu Ren from the University of Texas, Austin, will work to derive a new 3DRISM equation that incorporates solute-solvent-solvent 3-body correlations and implement an efficient solver based on linear response theory. They will also incorporate polarizable solute-solvent interactions through induced dipoles in the P3DRISM scheme. This research aims to improve the modeling of highly charged RNA systems, which traditional molecular dynamics simulations often fail to accurately capture due to the complex polarization effects. The resulting software and algorithms will be made publicly available through the Tinker software package on GitHub, and the researchers will provide training workshops to educate the scientific community on their use.