about
Hybrid molecular mechanics/coarse-grained simulations for structural prediction of G-protein coupled receptor/ligand complexesGOMoDo: A GPCRs online modeling and docking webserverMolecular simulation-based structural prediction of protein complexes in mass spectrometry: the human insulin dimerInsights into the binding of Phenyltiocarbamide (PTC) agonist to its target human TAS2R38 bitter receptorRole of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa.cAMP Modulation of the cytoplasmic domain in the HCN2 channel investigated by molecular simulations.Dissociation of minor groove binders from DNA: insights from metadynamics simulations.Structural prediction of a rhodamine-based biosensor and comparison with biophysical data.A molecular dynamics simulation-based interpretation of nuclear magnetic resonance multidimensional heteronuclear spectra of α-synuclein·dopamine adducts.Structural heterogeneity of the μ-opioid receptor's conformational ensemble in the apo stateInsights on HIV-1 Tat:P/CAF bromodomain molecular recognition from in vivo experiments and molecular dynamics simulations.Structural Determinants of Cisplatin and Transplatin Binding to the Met-Rich Motif of Ctr1: A Computational Spectroscopy Approach.Peptide aptamers targeting mutant p53 induce apoptosis in tumor cells.Inhibition of alpha-synuclein fibrillization by dopamine is mediated by interactions with five C-terminal residues and with E83 in the NAC regionRegulation of bestrophins by Ca2+: a theoretical and experimental study.Modulation of alpha-synuclein aggregation by dopamine analogs.Synthesis and evaluation of a library of 2,5-bisdiamino-benzoquinone derivatives as probes to modulate protein-protein interactions in prions.On the zwitterionic nature of gas-phase peptides and protein ions.Discovery of a class of diketopiperazines as antiprion compounds.Parallel synthesis, evaluation, and preliminary structure-activity relationship of 2,5-diamino-1,4-benzoquinones as a novel class of bivalent anti-prion compound.A covalent PIN1 inhibitor selectively targets cancer cells by a dual mechanism of action.Structural role of compensatory amino acid replacements in the α-synuclein protein.Permeation through the cell membrane of a boron-based β-lactamase inhibitor.A small chemical library of 2-aminoimidazole derivatives as BACE-1 inhibitors: Structure-based design, synthesis, and biological evaluation.Mesencephalic dopaminergic neurons express a repertoire of olfactory receptors and respond to odorant-like molecules.Ligand specificity of odorant receptors.The role and perspective of ab initio molecular dynamics in the study of biological systems.Coarse-grained/molecular mechanics of the TAS2R38 bitter taste receptor: experimentally-validated detailed structural prediction of agonist binding.G protein inactive and active forms investigated by simulation methods.Structural Determinants for the Binding of Morphinan Agonists to the μ-Opioid ReceptorInsight into the Mechanism of Intramolecular Inhibition of the Catalytic Activity of Sirtuin 2 (SIRT2).Cation Selectivity in Biological Cation Channels Using Experimental Structural Information and Statistical Mechanical Simulation.Water at hydrophobic interfaces delays proton surface-to-bulk transfer and provides a pathway for lateral proton diffusion.Structural prediction of the interaction of the tumor suppressor p27KIP1 with cyclin A/CDK2 identifies a novel catalytically relevant determinantMicroseconds dynamics simulations of the outer-membrane protease TUnifying view of mechanical and functional hotspots across class A GPCRs.Target-related applications of first principles quantum chemical methods in drug design.Investigating biological systems using first principles Car-Parrinello molecular dynamics simulations.Environmental and genetic factors support the dissociation between α-synuclein aggregation and toxicity.Common mechanistic features among metallo-beta-lactamases: a computational study of Aeromonas hydrophila CphA enzyme.
P50
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P50
description
hulumtues
@sq
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Paolo Carloni
@ast
Paolo Carloni
@en
Paolo Carloni
@es
Paolo Carloni
@sl
type
label
Paolo Carloni
@ast
Paolo Carloni
@en
Paolo Carloni
@es
Paolo Carloni
@sl
prefLabel
Paolo Carloni
@ast
Paolo Carloni
@en
Paolo Carloni
@es
Paolo Carloni
@sl
P106
P21
P31
P496
0000-0002-9010-0149