Paolo Carloni

Insights on the effect of extracellular acidification on an HCNchannel: a molecular dynamics study

This study uses molecular dynamics simulations to investigate how extracellular acidification affects the structure and function of HCN2 channels by disrupting hydrogen bond networks involving residue E212.

Membrane Lipids and Water Shape the Unbinding Kinetics of ZM241385 from Human Adenosine A2A Receptor Variants

The paper investigates how mutations in the hA2AR receptor affect ZM241385 dissociation by altering the interaction network involving water and membrane lipids.

pH-dependent structural dynamics of the neuropeptide Y in aqueous solution

This study investigates the pH-dependent structural dynamics of neuropeptide Y using NMR and constant pH simulations, revealing pH-induced changes in helical core length and protonation states.

From Atoms to Neuronal Spikes: A Multi-Scale Simulation Framework

This paper presents a multi-scale simulation framework that links molecular events in ion channels to neuronal excitability by coupling molecular dynamics with neuronal simulations.

A cytosolic function of DNMT1 controls neuronal morphogenesis via microtubule regulation

This study identifies a cytosolic function of DNMT1 in regulating neuronal morphogenesis through microtubule dynamics and organelle trafficking, independent of its catalytic activity and nuclear localization.

DNMT1-Mediated Regulation of Somatostatin-positive Interneuron Migration Impacts Cortical Architecture and Function

This study shows that DNMT1 regulates the migration of somatostatin-expressing interneurons, affecting cortical layer structure and function in mice.

IR spectroscopy: from experimental spectra to high-resolution structural analysis by integrating simulations and machine learning

The paper predicts high-accuracy vibrational spectra from molecular structures using simulations and evaluates methods for IR-based structure determination.

Structural and functional role of residues undergoing hereditary spastic paraplegias-linked mutations: insights from a simulation of the spiral to ring transition in katanin

The paper investigates how hereditary spastic paraplegia mutations affect katanin's conformational transition using molecular simulations, revealing that some mutations impact an intermediate state.

AI-based novel-chemotype GPCRs drugs: introducing ligand type classifiers and systems biology

The paper presents an AI-based method to identify novel chemotype ligands for GPCRs by combining structural data, a random forest classifier, and a kinetic model, demonstrating its effectiveness with a new antagonist for the adenosine A2A receptor.

Modelling eNvironment for Isoforms (MoNvIso): A general platform to predict structural determinants of protein isoforms in genetic diseases

MoNvIso predicts the correct protein isoform for mutations and builds structural models of wild-type and variant isoforms using gene names and mutation lists.

Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals

The paper uses simulations to show that the inactive ternary complex of AC5, Golf, and Gi enables synergistic cAMP production in response to coincident neuromodulatory signals.

Conformational footprinting of proteins using a combination of top-down electron transfer dissociation and ion mobility

This study uses top-down ETD and ion mobility to analyze gas-phase structures of heterogeneous protein ensembles, specifically the measles virus phosphoprotein X domain.