Luca Monticelli

Publications

• Lipid Membranes as Solvents for Carbon Nanoparticles ISSN: 0031-9007; 1079-7114
• Plasticity and conformational equilibria of influenza fusion peptides in model lipid bilayers ISSN: 0006-3002
• Polystyrene Nanoparticles Perturb Lipid Membranes DOI: 10.1021/jz402234c
• Stable Polyglutamine Dimers Can Contain beta-Hairpins with Interdigitated Side Chains But Not a-Helices, alpha-Nanotubes, beta-Pseudohelices, or Steric Zippers ISSN: 0006-3495; 1542-0086
• The molecular structure of a phosphatidylserine bilayer determined by scattering and molecular dynamics simulations DOI: 10.1039/c4sm00066h
• Anomalous and normal diffusion of proteins and lipids in crowded lipid membranes DOI: 10.1039/c2fd20085f
• Dissolving fullerene in alkanes vs. lipid membranes ISSN: 0175-7571; 1432-1017
• Force fields for classical molecular dynamics DOI: 10.1007/978-1-62703-017-5_8
• Free energy of WALP23 dimer association in DMPC, DPPC, and DOPC bilayers DOI: 10.1016/j.chemphyslip.2013.02.001
• Improved Angle Potentials for Coarse-Grained Molecular Dynamics Simulations DOI: 10.1021/ct400219n
• Interaction of Pristine and Functionalized Carbon Nanotubes with Lipid Membranes DOI: 10.1021/jp405732k
• Modeling the effect of nano-sized polymer particles on the properties of lipid membranes ISSN: 0175-7571; 1432-1017
• Partitioning and solubility of C-60 fullerene in lipid membranes ISSN: 0031-8949
• A Coarse-Grained MARTINI Model of Polyethylene Glycol and of Polyoxyethylene Alkyl Ether Surfactants DOI: 10.1021/jp3095165
• Assessing Polyglutamine Conformation in the Nucleating Event by Molecular Dynamics Simulations DOI: 10.1021/jp305065c
• Interaction of C-70 fullerene with the Kv1.2 potassium channel DOI: 10.1039/c2cp41117b
• Mechanism for translocation of fluoroquinolones across lipid membranes ISSN: 0005-2736
• Mechanism of Taq DNA Polymerase Inhibition by Fullerene Derivatives: Insight from Computer Simulations DOI: 10.1021/jp3046577
• On Atomistic and Coarse-Grained Models for C-60 Fullerene DOI: 10.1021/ct3000102
• A MARTINI Coarse-Grained Model of a Thermoset Polyester Coating DOI: 10.1021/ma200788a
• A Novel United-Atom Force Field for Phosphatidylglycerols ISSN: 0006-3495
• Coarse-graining polymers with the MARTINI force-field: polystyrene as a benchmark case DOI: 10.1039/c0sm00481b
• Calgary Lipids: A Lipid Force Field for Molecular Simulations ISSN: 0006-3495
• Free Volume Theory Applied to Lateral Diffusion in Langmuir Monolayers: Atomistic Simulations for a Protein-Free Model of Lung Surfactant ISSN: 0743-7463
• Interpretation of H-2-NMR Experiments on the Orientation of the Transmembrane Helix WALP23 by Computer Simulations ISSN: 0006-3495
• Membrane protein dynamics from femtoseconds to seconds. DOI: 10.1007/978-1-60761-762-4_22
• Membrane Proteins Diffuse as Dynamic Complexes with Lipids ISSN: 0002-7863
• Effects of carbon nanoparticles on lipid membranes: a molecular simulation perspective DOI: 10.1039/b912310e
• Visualization of complex processes in lipid systems using computer simulations and molecular graphics. DOI: 10.1007/978-1-60761-325-1_18
• Computer simulation study of fullerene translocation through lipid membranes DOI: 10.1038/nnano.2008.130
• Molecular simulation of multistate peptide dynamics: A comparison between microsecond timescale sampling and multiple shorter trajectories ISSN: 0192-8651
• The MARTINI coarse-grained force field: Extension to proteins DOI: 10.1021/ct700324x
• The molecular mechanism of lipid monolayer collapse ISSN: 0027-8424
• An elevated level of cholesterol impairs self-assembly of pulmonary surfactant into a functional film ISSN: 0006-3495
• Effect of lipid peroxidation on the properties of lipid bilayers: A molecular dynamics study ISSN: 0006-3495
• Effect of peroxidation on the properties of a palmitoyl-2-linoleyl-sn-glycero-3-phosphatidylcholine bilayer ISSN: 0006-3495
• Interactions between carbon nanoparticles and lipid bilayers: insights from MD simulations with a coarse-grained model ISSN: 0006-3495
• Molecular dynamics simulation of lipid monolayer folding ISSN: 0006-3495
• Monolayer-bilayer transformations of lung surfactant from molecular dynamics simulations ISSN: 1742-464X
• Pressure-area isotherm of a lipid monolayer from molecular dynamics simulations ISSN: 0743-7463
• The molecular mechanism of monolayer-bilayer transformations of lung surfactant from molecular dynamics simulations ISSN: 0006-3495
• Assessing the influence of electrostatic schemes on molecular dynamics simulations of secondary structure forming peptides ISSN: 0953-8984
• Membrane protein simulations with a united-atom lipid and all-atom protein model: lipid-protein interactions, side chain transfer free energies and model proteins ISSN: 0953-8984
• Structural investigation of syringomycin-E using molecular dynamics simulation and NMR ISSN: 0175-7571
• Analyzing the free energy landscape of natural peptides: Insights from atomistic MD Simulations ISSN: 0006-3495
• Folding and mis-folding of peptides and proteins: Insights from molecular simulations DOI: 10.2174/1389557053544038
• Mechanism of helix nucleation and propagation: Microscopic view from microsecond time scale MD simulations DOI: 10.1021/jp054729b
• Computer simulation of the KvAP voltage-gated potassium channel: steered molecular dynamics of the voltage sensor ISSN: 0014-5793
• Computer Simulations of voltage-gated potassium channel KvAP ISSN: 0020-7608
• Molecular dynamics and model of the voltage gated potassium channel ISSN: 0006-3495
• Molecular dynamics simulation of a palmitoyl-oleoyl phosphatidylserine bilayer with Na+ counterions and NaCl ISSN: 0006-3495
• Non-equilibrium molecular dynamics simulations of the KvAP voltage-gated potassium channel ISSN: 0006-3495
• The influence of simulation conditions in molecular dynamics investigations of model beta-sheet peptides DOI: 10.1007/s00214-004-0565-4
• Conformational studies of a bombolitin III-derived peptide mimicking the four-helix bundle structural motif of proteins ISSN: 0002-7863
• Interaction of bombolitin 11 with a membrane-mimetic environment: an-NMR and molecular dynamics simulation approach ISSN: 0301-4622
• Molecular characterization of a ligand-tethered parathyroid hormone receptor ISSN: 0301-4622
• Selective ligand-induced stabilization of active and desensitized parathyroid hormone type 1 receptor conformations ISSN: 0021-9258
• Conformational changes of the parathyroid hormone (PTH)/PTH-related protein (PTHrP) receptor induced by agonists modified in position 1 influence receptor interaction with beta-arrestins and desensitization of cyclic AMP signaling ISSN: 0884-0431
• Ligand-receptor interactions regulating cellular trafficking and signaling of the human parathyroid hormone/parathyroid hormone-related protein receptor ISSN: 8756-3282
• Determination of solution conformations of PrP106-126, a neurotoxic fragment of prion protein, by H-1 NMR and restrained molecular dynamics ISSN: 0014-2956
• C60 fullerene promotes lung monolayer collapse
• Two decades of Martini: Better beads, broader scope
• Chapter Five-The Membrane Bending Modulus in Experiments and Simulations: A Puzzling Picture
• Preface
• Modeling the effect of nano-sized polymer particles on the properties of lipid membranes
• Force fields for classical molecular dynamics
• Nanoparticle–Membrane Interactions: Surface Effects
• Plasticity and conformational equilibria of influenza fusion peptides in model lipid bilayers
• Quantification of Detergents Complexed with Membrane Proteins
• Interaction of hydrophobic polymers with model lipid bilayers
• Facilitating CG Simulations with MAD: The MArtini Database Server
• Membrane Asymmetry Imposes Directionality on Lipid Droplet Emergence from the ER
• To Bud or Not to Bud: A Perspective on Molecular Simulations of Lipid Droplet Budding
• Interaction of Phthalates with Lipid Bilayer Membranes
• Polyply; a python suite for facilitating simulations of macromolecules and nanomaterials
• Triacylglycerols sequester monotopic membrane proteins to lipid droplets
• Anomalous and normal diffusion of proteins and lipids in crowded lipid membranes
• Assessing Polyglutamine Conformation in the Nucleating Event by Molecular Dynamics Simulations
• Free energy of WALP23 dimer association in DMPC, DPPC, and DOPC bilayers
• Partitioning and solubility of C-60 fullerene in lipid membranes
• A Coarse-Grained MARTINI Model of Polyethylene Glycol and of Polyoxyethylene Alkyl Ether Surfactants
• Birth of an organelle: molecular mechanism of lipid droplet biogenesis
• Improved Angle Potentials for Coarse-Grained Molecular Dynamics Simulations
• Interaction of Pristine and Functionalized Carbon Nanotubes with Lipid Membranes
• Force fields for classical molecular dynamics
• Lipid Membranes as Solvents for Carbon Nanoparticles
• Polystyrene Nanoparticles Perturb Lipid Membranes
• The molecular structure of a phosphatidylserine bilayer determined by scattering and molecular dynamics simulations
• Interaction of C-70 fullerene with the Kv1.2 potassium channel
• Stable Polyglutamine Dimers Can Contain beta-Hairpins with Interdigitated Side Chains But Not a-Helices, alpha-Nanotubes, beta-Pseudohelices, or Steric Zippers
• Dissolving fullerene in alkanes vs. lipid membranes
• Modeling the effect of nano-sized polymer particles on the properties of lipid membranes
• Coarse-grained force fields for molecular simulations
• Hydrophobic Compounds Reshape Membrane Domains
• Lipid monolayer disruption caused by aggregated carbon nanoparticles
• MARTINI Coarse-Grained Models of Polyethylene and Polypropylene
• Toward Atomistic Resolution Structure of Phosphatidylcholine Headgroup and Glycerol Backbone at Different Ambient Conditions
• Calculating the free energy of transfer of small solutes into a model lipid membrane: Comparison between metadynamics and umbrella sampling
• Gold nanoparticles in model biological membranes: A computational perspective
• Simulating the interaction of lipid membranes with polymer and ligand-coated nanoparticles
• The C-terminal Domains of Apoptotic BH3-only Proteins Mediate Their Insertion into Distinct Biological Membranes
• On Atomistic Models for Molecular Oxygen
• Molecular electrometer and binding of cations to phospholipid bilayers
• Transferable MARTINI Model of Poly(ethylene Oxide)
• Role of Ligand Conformation on Nanoparticle–Protein Interactions
• Size-dependent aggregation of hydrophobic nanoparticles in lipid membranes
• Understanding the Functional Properties of Lipid Heterogeneity in Pulmonary Surfactant Monolayers at the Atomistic Level
• On Calculating the Bending Modulus of Lipid Bilayer Membranes from Buckling Simulations
• Correction to “On Atomistic Models for Molecular Oxygen”
• Polystyrene perturbs the structure, dynamics, and mechanical properties of DPPC membranes: An experimental and computational study
• A Novel United-Atom Force Field for Phosphatidylglycerols
• The influence of simulation conditions in molecular dynamics investigations of model β-sheet peptides
• Free volume theory applied to lateral diffusion in langmuir monolayers: Atomistic simulations for a protein-free model of lung surfactant
• Mechanism for translocation of fluoroquinolones across lipid membranes
• Mechanism of Taq DNA Polymerase Inhibition by Fullerene Derivatives: Insight from Computer Simulations
• On Atomistic and Coarse-Grained Models for C-60 Fullerene
• A MARTINI Coarse-Grained Model of a Thermoset Polyester Coating
• Coarse-graining polymers with the MARTINI force-field: polystyrene as a benchmark case
• Free Volume Theory Applied to Lateral Diffusion in Langmuir Monolayers: Atomistic Simulations for a Protein-Free Model of Lung Surfactant
• Interpretation of H-2-NMR Experiments on the Orientation of the Transmembrane Helix WALP23 by Computer Simulations
• Membrane protein dynamics from femtoseconds to seconds.
• Membrane Proteins Diffuse as Dynamic Complexes with Lipids
• Effects of carbon nanoparticles on lipid membranes: a molecular simulation perspective
• Visualization of complex processes in lipid systems using computer simulations and molecular graphics.
• Computer simulation study of fullerene translocation through lipid membranes
• Molecular simulation of multistate peptide dynamics: A comparison between microsecond timescale sampling and multiple shorter trajectories
• The MARTINI coarse-grained force field: Extension to proteins
• The molecular mechanism of lipid monolayer collapse
• An elevated level of cholesterol impairs self-assembly of pulmonary surfactant into a functional film
• Effect of lipid peroxidation on the properties of lipid bilayers: A molecular dynamics study
• Effect of peroxidation on the properties of a palmitoyl-2-linoleyl-sn-glycero-3-phosphatidylcholine bilayer
• Interactions between carbon nanoparticles and lipid bilayers: insights from MD simulations with a coarse-grained model
• Molecular dynamics simulation of lipid monolayer folding
• Monolayer-bilayer transformations of lung surfactant from molecular dynamics simulations
• Pressure-area isotherm of a lipid monolayer from molecular dynamics simulations
• The molecular mechanism of monolayer-bilayer transformations of lung surfactant from molecular dynamics simulations
• Assessing the influence of electrostatic schemes on molecular dynamics simulations of secondary structure forming peptides
• Membrane protein simulations with a united-atom lipid and all-atom protein model: lipid-protein interactions, side chain transfer free energies and model proteins
• Structural investigation of syringomycin-E using molecular dynamics simulation and NMR
• Analyzing the free energy landscape of natural peptides: Insights from atomistic MD Simulations
• Folding and mis-folding of peptides and proteins: Insights from molecular simulations
• Mechanism of helix nucleation and propagation: Microscopic view from microsecond time scale MD simulations
• Computer simulation of the KvAP voltage-gated potassium channel: steered molecular dynamics of the voltage sensor
• Computer Simulations of voltage-gated potassium channel KvAP
• Molecular dynamics and model of the voltage gated potassium channel
• Molecular dynamics simulation of a palmitoyl-oleoyl phosphatidylserine bilayer with Na+ counterions and NaCl
• Non-equilibrium molecular dynamics simulations of the KvAP voltage-gated potassium channel
• The influence of simulation conditions in molecular dynamics investigations of model beta-sheet peptides
• Conformational studies of a bombolitin III-derived peptide mimicking the four-helix bundle structural motif of proteins
• Interaction of bombolitin 11 with a membrane-mimetic environment: an-NMR and molecular dynamics simulation approach
• Molecular characterization of a ligand-tethered parathyroid hormone receptor
• Selective ligand-induced stabilization of active and desensitized parathyroid hormone type 1 receptor conformations
• Conformational changes of the parathyroid hormone (PTH)/PTH-related protein (PTHrP) receptor induced by agonists modified in position 1 influence receptor interaction with beta-arrestins and desensitization of cyclic AMP signaling
• Ligand-receptor interactions regulating cellular trafficking and signaling of the human parathyroid hormone/parathyroid hormone-related protein receptor
• Determination of solution conformations of PrP106-126, a neurotoxic fragment of prion protein, by H-1 NMR and restrained molecular dynamics
• Calgary Lipids: A Lipid Force Field for Molecular Simulations
• Pragmatic Coarse-Graining of Proteins: Models and Applications
• CGCompiler: Automated Coarse-Grained Molecule Parametrization via Noise-Resistant Mixed-Variable Optimization