March 2022 "March 3, 2022 Susanna Naggie, MD, and Sudarshan Rajagopal, MD, PhD Two School of Medicine faculty members — Susanna Naggie, MD , and Sudarshan Rajagopal, MD, PhD — have been elected to the

For class B GPCRs, previous molecular dynamics (MD) simulation studies have shown PI(4,5)P2 interacting In this work, we applied MD simulations supported by native mass spectrometry (nMS) to study lipid interactions

Molecular dynamics (MD) simulations on a 1-μs time scale and metadynamics-enhanced conformational sampling peptide ligand endomorphin-1 (EM-1) underwent almost no significant conformational changes during the MD

sized flexible molecule "A GA-guided multidimensional virtual-system coupled molecular dynamics (GA-mD-VcMD GA-mD-VcMD is a generalized ensemble method that produces a free-energy landscape of the ligand-receptor

mutated β-adrenergic-like octopamine receptor to amitraz in honeybee Apis mellifera: An insight from MD

A comparison of microsecond MD trajectories started from active and inactive C5aR1 receptor conformations

work we present the study of the CX3CR1 receptor employing extensive atomistic Molecular Dynamics (MD

Hence, we performed extensive large-scale molecular dynamics (MD) simulations of the GPR97-Go complex

study, a DOR agonist ADL5859 was docked to the inactive DOR and multiple microsecond molecular dynamic (MD

Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential Molecular Dynamics (MD

The all-atom MD simulations reveal that CBD induces conformational changes linked with agonist-bound

FSHR activation through small molecule modulators: Mechanistic insights from MD simulations.