Welcome

The Computational Molecular Science Group (login) is comprised of interdisciplinary University of Kentucky (UK) faculty in the Department of Chemistry engaged in research that leverages computer simulation to tackle challenging problems in materials design and biological systems. The associated research groups have primary expertise in quantum chemistry including density functional theory, molecular dynamics simulations, and finite element modeling that fuel vibrant collaborations with experimentalists at UK and beyond. We are actively seeking aspiring graduate students with an interest in chemistry, physics, mathematics, and computer science to join our teams.

PubMed

Publication	Type of Publication	Year of Publication
Pathogenic TNNI1 variants disrupt sarcomere contractility resulting in hypo- and hypercontractile muscle disease.	Journal Article	2024
Relating reorganization energies, exciton diffusion length and non-radiative recombination to the room temperature UV-vis absorption spectra of NF-SMA.	Journal Article	2023
Toward bedside computation of myocardial infarction risk using noninvasive analysis of patients living with coronary artery disease.	Journal Article	2023
Myofilament-associated proteins with intrinsic disorder (MAPIDs) and their resolution by computational modeling.	Journal Article	2023
Computational Approaches for Organic Semiconductors: From Chemical and Physical Understanding to Predicting New Materials.	Journal Article	2023
Prediction of Kv11.1 potassium channel PAS-domain variants trafficking via machine learning.	Journal Article	2023
Human disease-associated calmodulin mutations alter calcineurin function through multiple mechanisms.	Journal Article	2023
Dilated cardiomyopathy variant R14del increases phospholamban pentamer stability, blunting dynamic regulation of cardiac calcium handling.	Journal Article	2023
Programming Cell-Derived Vesicles with Enhanced Immunomodulatory Properties.	Journal Article	2023
Thin-Film Organic Heteroepitaxy.	Journal Article	2023