Post date: May 9, 2018 4:16:08 PM

Very exciting news! The Gallicchio's lab will be supported for the next 5 years by a generous CAREER grant from the National Science Foundation for the project: Theory, Models and Computer Simulation of Molecular Recognition Processes.

These resources will support two graduate students while they investigate novel ways to model the thermodynamics of molecular binding processes. One project is aimed at developing a statistical theory to analyze alchemical binding free energy profiles and extract physical parameters of the molecular complexes, characterizing such things as size, shape, energetic complementarity, flexibility, and polarizability. Automated software tools will be employed to obtain physical parameters for a wide range of molecular complexes and machine learning tools will be used to correlate these to chemical and biological properties. In another project, we will develop techniques to deploy large-scale distributed non-equilibrium simulations of molecular binding onto computational grids. We believe that unlocking the tremendous power of computational grids in this fashion will transform the quality and accessibility of atomistic models of molecular recognition. These advances will be collected and shared with the research community by means of high-quality open-source software tools. The robustness and usefulness of these tools will be continuously assessed by applying them to real-world problems in chemical catalysis and medicinal chemistry faced by our partnering experimental laboratories.

We are also very appreciative of the additional generous support we will receive to run a new and exciting interdisciplinary research program for undergraduate students. Students in this program will receive financial support and resources to spend a whole year to deploy both experimental and computational tools to investigate in depth important chemical and biological systems.

We are determined to make the best possible use these precious resources entrusted to us by the NSF.

Watch out for more news and information about our activities on this channel. Thanks!