Jana Selent

Integrative Biophysical Illumination of the 3D GPCRome Dynamics

The paper develops GPCRmd-NMR, an integrative platform combining MD simulations and NMR spectroscopy to analyze GPCR dynamics at unprecedented scale.

Dynamic Pocketome of Trace Amine-Associated Receptors

The paper presents a dynamic pocketome analysis of TAAR receptors using simulations, revealing receptor-specific ligand-receptor interplay and plasticity in binding sites.

Molecular mechanism of naturally-encoded signaling-bias at the complement anaphylatoxin receptors

This paper identifies naturally-encoded signaling bias at C5aR1 and C5aR2 receptors through structural and functional analyses, revealing molecular mechanisms underlying biased signaling in GPCRs.

A Structural Mechanism for Noncanonical GPCRSignal Transduction in the Hedgehog Pathway

The paper reveals how phosphorylation of SMO in the Hedgehog pathway stabilizes a conformation that inhibits PKA-C, providing a structural mechanism for noncanonical GPCR signaling.

Location-biased β-arrestin conformations direct GPCR signaling

This study shows that β-arrestin conformations vary by subcellular location and influence ERK activation differently in response to agonists.

Reverse-engineering B-Arrestin Bias in the d-Opioid Receptor

The paper uses molecular dynamics simulations to study signaling bias in the delta-opioid receptor, identifying structural determinants of beta-arrestin recruitment and demonstrating how mutations can reshape signaling profiles.

Assessing the ligand native-like pose using a quantum mechanical-derived hydropathic score for protein-ligand complementarity

The paper evaluates hydropathic scoring functions to identify near-native ligand-protein poses using a benchmark dataset of 1000 complexes, achieving 90% predictive accuracy when accounting for conformational stress.

Multiple triggers converge to preferential effector coupling in the CB2R through a complex allosteric communication network

The paper investigates how multiple triggers on an allosteric communication network influence preferential coupling of the CB2R to Gi2 over β-arrestin1, revealing insights into GPCR signaling mechanisms.

An arginine switch drives the stepwise activation of β-arrestin

This study identifies an arginine switch mechanism that drives the stepwise activation of β-arrestin through conformational changes induced by GPCR interactions.

Exploring human rare disease variants from a multidimensional perspective illuminates receptor - G protein coupling diversity

This study investigates rare disease variants in Gs, a G protein, using multidimensional approaches to reveal how mutations affect receptor-Gs coupling and signaling defects.