MMCG
The Molecular Modeling Collaborative Group (MMCG) at the University of Connecticut brings together faculty and researchers who use computational approaches to understand and predict molecular behavior across chemistry, biology, and materials science.
Molecular Modeling Collaborative
The Molecular Modeling Collaborative Group promotes interdisciplinary research in computational molecular science at UConn. Members apply a broad range of approaches—including quantum chemistry and QM/MM methods, molecular dynamics simulations, enhanced sampling techniques, multiscale and coarse-grained modeling, molecular docking, machine-learning approaches, and computational materials modeling—to investigate molecular structure, dynamics, and reactivity.
By connecting researchers across departments, MMCG fosters collaborations between computational and experimental groups, supports training and mentorship in molecular modeling methods, and provides a forum for sharing expertise, resources, and best practices.
Mission Statement
The mission of the Molecular Modeling Collaborative Group is to advance molecular modeling as a cornerstone of modern scientific research by integrating theory, simulation, and data-driven methods, fostering interdisciplinary collaboration, training the next generation of scientists, and promoting the visibility of UConn’s computational molecular science.
Upcoming Events
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May13Molecular Modeling Collaborative May Meetinghttps://teams.microsoft.com/meet/22204291369336?p=hNo5uMsUTYcBGuSzpp2:30 PM
Molecular Modeling Collaborative May Meeting
News
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Quantifying and Engineering Electric Fields
New Publication from Gascon Lab: We are excited to announce our latest publication, “Quantifying and Engineering Electric Fields in Liver Alcohol Dehydrogenase,” now available in press. In this work, we use QM/MM simulations to investigate how active-site mutations and metal substitutions modulate the electric field inside the enzyme liver alcohol dehydrogenase (LADH). By directly computing…
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Photoactivation Mechanism of the Orange Carotenoid Protein
New research from the Gascon Lab, in collaboration with Warren Beck (Michigan State University), has been accepted for publication in The Journal of Physical Chemistry B. This work investigates the molecular mechanism of photoactivation in the orange carotenoid protein using a combination of spectroscopy and molecular simulations. The results suggest that ultrafast, excited-state conformational motions…
