about
Protein dynamics of the HIF-2α PAS-B domain upon heterodimerization and ligand bindingDevelopment of a multisite model for Ni(II) ion in solution from thermodynamic and kinetic data.QT prolongation through hERG K(+) channel blockade: current knowledge and strategies for the early prediction during drug development.Substrate binding process and mechanistic functioning of type 1 11β-hydroxysteroid dehydrogenase from enhanced sampling methods.Ion conduction through the hERG potassium channel.Modeling HERG and its interactions with drugs: recent advances in light of current potassium channel simulations.Molecular mechanics and dynamics: numerical tools to sample the configuration space.Implicit solvent methods for free energy estimation.Protein Flexibility in Drug Discovery: From Theory to Computation.Insights into Ligand-Protein Binding from Local Mechanical Response.Role of Molecular Dynamics and Related Methods in Drug Discovery.Identification of N-acylhydrazone derivatives as novel lactate dehydrogenase A inhibitors.Covalent inhibitors of fatty acid amide hydrolase: a rationale for the activity of piperidine and piperazine aryl ureas.Modeling the hERG potassium channel in a phospholipid bilayer: Molecular dynamics and drug docking studies.Mechanistic insights into Pin1 peptidyl-prolyl cis-trans isomerization from umbrella sampling simulations.Exploring complex protein-ligand recognition mechanisms with coarse metadynamics.Three-dimensional model of the human aromatase enzyme and density functional parameterization of the iron-containing protoporphyrin IX for a molecular dynamics study of heme-cysteinato cytochromes.Density functional studies on the Nazarov reaction involving cyclic systems.Computational design and discovery of "minimally structured" hERG blockers.Dynamic Docking: A Paradigm Shift in Computational Drug Discovery.Structural and Kinetic Characterization of the Intrinsically Disordered Protein SeV NTAIL through Enhanced Sampling Simulations.Protein Tunnels: The Case of Urease Accessory Proteins.Conformational SERS Classification of K-Ras Point Mutations for Cancer Diagnostics.Fully Flexible Docking via Reaction-Coordinate-Independent Molecular Dynamics Simulations.Revealing DNA interactions with exogenous agents by surface-enhanced Raman scattering.Atomic-Level Characterization of the Chain-Flipping Mechanism in Fatty-Acids Biosynthesis.An automated docking protocol for hERG channel blockers.Collecting and assessing human lactate dehydrogenase-A conformations for structure-based virtual screeningKinetic and thermochemical study of the antioxidant activity of sulfur-containing analogues of vitamin EBinding Residence Time through Scaled Molecular Dynamics: A Prospective Application to hDAAO InhibitorsTheoretical Insights into the Mechanism of Carbon Monoxide (CO) Release from CO-Releasing MoleculesConformational SERS Classification of K-Ras Point Mutations for Cancer DiagnosticsInnentitelbild: Conformational SERS Classification of K-Ras Point Mutations for Cancer Diagnostics (Angew. Chem. 9/2017)Inside Cover: Conformational SERS Classification of K-Ras Point Mutations for Cancer Diagnostics (Angew. Chem. Int. Ed. 9/2017)Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular DynamicsAn Integrated Markov State Model and Path Metadynamics Approach To Characterize Drug Binding Processes
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P50
description
researcher
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wetenschapper
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հետազոտող
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name
Matteo Masetti
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Matteo Masetti
@en
Matteo Masetti
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Matteo Masetti
@nl
Matteo Masetti
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type
label
Matteo Masetti
@ast
Matteo Masetti
@en
Matteo Masetti
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Matteo Masetti
@nl
Matteo Masetti
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prefLabel
Matteo Masetti
@ast
Matteo Masetti
@en
Matteo Masetti
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Matteo Masetti
@nl
Matteo Masetti
@sl
P106
P1153
22934619900
P2456
P31
P496
0000-0002-3757-7802