Dmitri Klimov

Dmitri Klimov is a Professor at the School of Systems Biology, George Mason University, specializing in computational biophysics and biomolecular simulations. With a PhD and MSc in Physics from Moscow State University, his research spans two major areas: protein aggregation in Alzheimer's disease and mechanical protein unfolding under external forces.

Using all-atom molecular dynamics (MD) simulations and replica exchange methods, Klimov investigates amyloid-beta (Abeta) peptide aggregation into fibrils, critical for Alzheimer's pathology, and force-induced unfolding in proteins like titin and fibronectin, relevant to cellular mechanics. His work has established connections between native protein topology and unfolding pathways, while exploring therapeutic interventions such as NSAIDs and chemical denaturants.

His 15 most recent articles (2025–2023) focus on integrating Martin Karplus' computational methods with machine learning to predict drug resistance variants, analyze antimicrobial peptide binding, and study viral inhibition mechanisms through importin-alpha interactions. Current projects include VEEV capsid inhibition, amylin signaling, and PSGL-1 antiviral functions, leveraging advanced free energy perturbation and replica exchange simulations.

Klimov's NIH-funded research (R01/R41) bridges biomedical applications and fundamental biophysics, with implications for neurodegenerative diseases and viral therapies. He teaches biomolecular simulation methods and biophysics, maintaining a lab that develops open-source REM simulation tools for exploring protein folding and aggregation.