Participant Support for the Eighth Triennial Conference on Foundations of Molecular Modeling and Simulation (FOMMS 2022)

This grant will make it possible for 26 graduate students, 10 postdocs, and 7 plenary speakers from underrepresented groups to attend the 8th triennial conference on the Foundations of Molecular Modeling and Simulation (FOMMS 2022) to be held in Delavan, WI on July 17-21, 2022. Molecular-level modeling and simulation are ubiquitous tools for advancing science and engineering in applications ranging from the design of new materials to understanding how drug molecules interact with protein receptors in the body. The FOMMS conference series was initiated in 2000 to foster interaction among academic, national laboratory, and industrial molecular researchers developing and applying molecular-based computational methods. FOMMS 2022 will feature 18 plenary speakers, one keynote speaker, a FOMMS Metal Lecture, workshops with an educational focus, and two poster sessions. With no parallel sessions, the meeting structure is designed to encourage interaction between established and early career researchers and promote mentoring of the latter. The diverse and international selection of invited speakers strikes a balance between industrial and academic researchers. The theme of FOMMS 2022 is “Molecular Modeling and the Data Revolution,” recognizing the increasingly important role of data science within the molecular modeling and simulation community. Artificial intelligence, machine learning, cluster analysis, and advanced visualization techniques now figure prominently in the computationally efficient analysis of the dynamic behavior of molecules in response to their environment and molecular neighbors. Molecular-level modeling is an increasingly powerful tool for predicting the properties of materials and molecular systems and for obtaining insights into their structure/property relationships. These methods find applications in areas ranging from polymers to catalysts to pharmaceuticals. The description of molecular modeling encompasses quantum chemical chemistry, molecular dynamics and Monte Carlo simulations, meso-scale modeling including field theoretic and particle-based coarse-grained simulations, multiscale simulation methods that bridge ab-initio MD and hybrid QM/MM methods, and the application of these methods for the discovery of molecules using these approaches augmented by AI. These topics will be explored by the 26 graduate students, 10 postdocs, and 7 plenary speakers supported by this grant to attend FOMMS 2022. A diverse slate of speakers from the U.S., Europe, and Asia have been selected to address the challenges and opportunities that currently exist in molecular-level simulations and among them, those researchers supported with this funding will play a crucial role in the success of this meeting. The Division of Chemical, Bioengineering, Environmental, and Transport Systems, and the Division of Materials Research contributed funds to this award. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.