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...
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...
This $300,000 Project Grant from the National Science Foundation Division of Molecular and Cellular Biosciences will support research into the structural biology of RNA and RNA-protein interactions through May 2024. Funded under the Biological Sciences program (CFDA 47.074), this award to Vanderbilt University will utilize joint cryo neutron/x-ray crystallography techniques to better understand the importance of the 2'-hydroxyl group in RNA's expanded three-dimensional structure compared to DNA....
The National Science Foundation (NSF) Division of Chemistry awarded a $1,500,000 Project Grant to Stanford University under the Mathematical and Physical Sciences (MPS) program (CFDA 47.049). The grant, awarded on March 1, 2024, supports a 3-year research project titled "Evaluating and Advancing Cryo-EM for RNA Conformational Ensembles." The project aims to: (1) design, model, and experimentally probe RNA systems with discrete conformational states, and (2) characterize and challenge...
This three-year $525,000 Project Grant from the National Science Foundation's Mathematical and Physical Sciences program (CFDA 47.049) supports research into the structure, dynamics, and transport properties of charged macromolecular systems in aqueous solutions. The grantee, University of Massachusetts at Amherst, will investigate the hierarchical organization and non-diffusive dynamics of polyzwitterions, as well as forces controlling coacervate gel composite formation and phase behavior,...
This $115,114 federal Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences (CFDA 47.049) program supports research to develop and characterize novel biomaterials made from folded globular proteins. The project aims to: Experimentally characterize the mechanical response of the protein building blocks at the single-molecule level under varying force, tethering geometry, and solution conditions. Directly relate the observed domain unfolding of 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 $299,999 National Science Foundation project grant under the Biological Sciences program (CFDA 47.074) will support research exploring the RNA world and RNA-peptide world hypotheses using a novel dynamic combinatorial chemistry system at the University of Houston, a minority-serving institution. The two-year project beginning August 1, 2022 aims to advance understanding of the role of RNA and peptides in the origins of life. Investigators will employ a system using benzonuclease to cleave...
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...
The National Science Foundation (NSF) Division of Molecular and Cellular Biosciences awarded a $750,000 Project Grant titled "TRANSITIONS: EVOLVING OUR UNDERSTANDING OF DYNAMIC RNA FOLDING AND FUNCTION" to Northwestern University under the Biological Sciences grant program (CFDA 47.074). The objective of this 3-year award is to uncover fundamental principles linking RNA sequence to dynamic RNA folding processes and function in biological systems. The research aims to enhance the...
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 dynamics simulations of RNA molecules. The model will represent the complex polarized behavior of water molecules around highly charged RNA structures, which traditional simulation methods struggle to capture. The project aims to advance understanding of RNA binding, folding, and interactions with small molecules, with potential applications in RNA-based therapeutics and computational drug discovery. The research findings will be integrated into undergraduate and graduate STEM coursework, and the software will be made publicly available to benefit the broader scientific community.