http://www.cnr.it/ontology/cnr/individuo/unitaDiPersonaleInterno/MATRICOLA8665
SUSANNA MONTI
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- Label
- SUSANNA MONTI (literal)
- SUSANNA MONTI (literal)
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- Autore CNR di
- THE DESTABILIZING ACTIVITY OF FERULIC ACID ON A-?ETA PROTOFIBRILS. AN EXPERIMENTAL AND MOLECULAR DYNAMICS SIMULATIONS STUDY (Contributo in atti di convegno) (Prodotto della ricerca)
- Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations (Articolo in rivista) (Prodotto della ricerca)
- Realistic Modeling of Fluorescent Dye-Doped Silica Nanoparticles: A Step Toward the Understanding of their Enhanced Photophysical Properties (Articolo in rivista) (Prodotto della ricerca)
- Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case (Articolo in rivista) (Prodotto della ricerca)
- Molecular Dynamics Simulations of the Adsorption and Dynamical Behavior of Single DNA Components on TiO2 (Articolo in rivista) (Prodotto della ricerca)
- Interactions of Nucleotide Bases with Decorated Si Surfaces from Molecular Dynamics Simulations (Articolo in rivista) (Prodotto della ricerca)
- Theoretical Study of the Conformational and Optical Properties of a Fluorescent Sensor Grafted on Apolar Polymer Structures (Articolo in rivista) (Prodotto della ricerca)
- Simulating DNA Hybridization on an Amine Functionalized Silicon Substrate (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- DNA Hybridization Mechanism on Silicon Nanowires: a Molecular Dynamics Approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Adsorption of Collagen Nanofibrils on Rough TiO2: A Molecular Dynamics Study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Influence of structural features on the self-assembly of short ionic oligopeptides (Articolo in rivista) (Prodotto della ricerca)
- Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study (Articolo in rivista) (Prodotto della ricerca)
- An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Conformation and orientation of tetraalanine in a lyotropic liquid crystal studied by nuclear magnetic resonance (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Molecular Dynamics Simulations of the Self-Assembly of Tetraphenylporphyrin-Based Monolayers and Bilayers at a Silver Interface (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Understanding the structural and binding properties of collagen: A theoretical perspective (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Computational study of conformational and chiroptical properties of (2R,3S,4R)-(+)-3,3 ',4,4 ',7-flavanpentol, (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Organic Functionalization and Optimal Coverage of a Silicon(111) Surface in Solvent: A Computational Study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Effect of the environment on vibrational infrared and circular dichroism spectra of (S)-proline (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Novel imidazole-based combretastatin A-4 analogues: Evaluation of their in vitro antitumor activity and molecular modeling study of their binding to the colchicine site of tubulin (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Side Chain Dynamics and Alternative Hydrogen Bonding in the Mechanism of Protein Thermostabilization (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- On the calculation of vibrational frequencies for molecules in solution beyond the harmonic approximation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Theoretical Multilevel Approach for studying the Photophysical Properties of Organic Dyes in solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Free energy calculations of the adsorption of amino-acid analogues at the aqueous titania interface (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Adsorption of Ionic Peptides on Inorganic Supports (Articolo in rivista) (Prodotto della ricerca)
- Interaction of a Tripeptide with Cesium Perfluorooctanoate Micelles (Articolo in rivista) (Prodotto della ricerca)
- Quantum molecular dynamics study of water on TiO2(110) surface (Articolo in rivista) (Prodotto della ricerca)
- Self-assembling peptides: a combined XPS and NEXAFS investigation on the structure of two dipeptides AlaGlu, AlaLys (Articolo in rivista) (Prodotto della ricerca)
- Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach (Articolo in rivista) (Prodotto della ricerca)
- A Computational Study of the Adsorption and Reactive Dynamics of Diglycine on Cu(110) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- XPS investigation on the structure of two dipeptides studied as models of self-assembling oligopeptides: comparison between experiments and theory (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Ionic Peptide Aggregation: Exploration of Conformational Dynamics in Aqueous Solution by Computational Techniques. (Articolo in rivista) (Prodotto della ricerca)
- RAD16II Beta-Sheet Filaments onto Titanium Dioxide: Dynamics and Adsorption Properties. (Articolo in rivista) (Prodotto della ricerca)
- Towards the design of highly selective recognition sites into molecular imprinting polymers: A computational approach (Articolo in rivista) (Prodotto della ricerca)
- Parameterization and Validation of an Accurate Force-Field for the Simulation of Alkyl-Amine Functionalized Silicon (111) Surfaces (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- A test case for time-dependent density functional theory calculations of electronic circular dichroism: 2-chloro-4-methoxy-6- [(R)-1-phenylethylamino]-1,3,5- triazine (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Conformations of Phenylalanine in the Tripeptides AFA and GFG Probed by Combining MD Simulations with NMR, FTIR, Polarized Raman, and VCD Spectroscopy (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Ab initio Study of the One-and Two-Photon Absorption and Circular Dichroism of (L)-Tryptophan (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Characterization of supramolecular Polyphenol-Chromium(III) Clusters by Molecular Dynamics Simulations (Articolo in rivista) (Prodotto della ricerca)
- Binuclear transition metal complexes on gold: Molecular orientation by angular dependent NEXAFS spectroscopy (Articolo in rivista) (Prodotto della ricerca)
- Towards the Supramolecular Structure of Collagen: a Molecular Dynamics Approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- JOYCE and ULYSSES: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- B3LYP/6-31G* Conformational Preferences in Vacuo of Natural Isoflavonoid Pterocarpans with Antitumoral Activity (Comunicazione a convegno) (Prodotto della ricerca)
- A Combined Circular Dichroism-Molecular Mechanics Approach to Define the Molecular Conformation of Cholic Acid Derivatives (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Transferable Group Contributions for a Variety of Chemical Phenomena and Compounds (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Peptides adsorption on TiO2 and Au: Molecular organization investigated by NEXAFS, XPS and IR (Articolo in rivista) (Prodotto della ricerca)
- The Destabilizing Activity of Ferulic Acid on A? Protofibrils. An Experimental and Molecular Dynamics Simulations study (Contributo in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1301)
- Study of the Interaction of GFG Tripeptide with Cesium Perfluorooctanoate Micelles by means of NMR Spectroscopy and MD Simulations (Articolo in rivista) (Prodotto della ricerca)
- Transferable Group Contributions for a Variety of Chemical Phenomena and Compounds (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Transferable Group Contributions for a Variety of Chemical Phenomena and Compound (Articolo in rivista) (Prodotto della ricerca)
- Theoretical Simulations of Structure and X-ray Photoelectron Spectra of Glycine and di-Glycine Adsorbed on Cu (110) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Structure-Properties Relationships in Triplet Ground State Organic Diradicals: A Computational Study (Articolo in rivista) (Prodotto della ricerca)
- B3LYP/6-31G* vs MMFF94 Conformational Landscapes of all the Possible Stereoisomers of a few Pterocarpans with Biological Activity (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- The Infrared and Vibrational Circular Dichroism Spectra of (S)-proline in water: an ab initio study (Contributo in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1301)
- Hydration of cyanin dyes (Articolo in rivista) (Prodotto della ricerca)
- 5-Fluorouracil Dimers in Aqueous Solution: Molecular Dynamics in Water and Continuum Solvation (Articolo in rivista) (Prodotto della ricerca)
- Conformation and orientation of cationic tetraalanine in a lyotropic liquid crystal studied by Nuclear Magnetic Resonance. (Abstract/Poster in convegno) (Prodotto della ricerca)
- Molecular Dynamics and Monte Carlo Simulations for the Structure of the Aqueous Trimethylammonium Chloride Solution in the 0.2-1 Molar Range (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Ab Initio Modelling of Competitive Drug-Drug Interactions: 5-Fluorouracil Dimers in the Gas Phase and in Solution. (Articolo in rivista) (Prodotto della ricerca)
- Complementary and partially complementary DNA duplexes tethered to a functionalized substrate: a molecular dynamics approach to biosensing (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Interaction of Beta-Sheet Folds with a Gold Surface (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- 1H NMR study of the structure and interactions of a model tripeptide in a micellar solution. (Abstract/Poster in convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1304)
- Interaction of Collagen with Chlorosulphonated Paraffin Tanning Agents: Fourier Transform Infrared Spectroscopic Analysis and Molecular Dynamics Simulations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- STUDY OF THE INTERACTION OF CHLORINATED AND SULFOCHLORINATED PARAFFINS WITH GELATIN B AND SKIN POWDER. A MODEL FOR FATTENING IN THE LEATHER TANNING PROCESS (Contributo in atti di convegno) (Prodotto della ricerca)
- Reactive Dynamics Simulation of Monolayer and Multilayer Adsorption of Glycine on Cu(110) (Articolo in rivista) (Prodotto della ricerca)
- Transferable Group Contributions for a Variety of Chemical Phenomena and Compounds (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- Evidences of Long Lived Cages in Functionalized Polymers:Effects on Chromophore Dynamic and Spectroscopic Properties (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Structural, dynamic and photophysical properties of a fluorescent dye incorporated in an amorphous hydrophobic polymer bundle (Articolo in rivista) (Prodotto della ricerca)
- Toward the supramolecular structure of collagen: A molecular dynamics approach (Articolo in rivista) (Prodotto della ricerca)
- B3LYP/6-31G* conformational landscape in vacuo of some pterocarpan stereoisomers with biological activity (Articolo in rivista) (Prodotto della ricerca)
- Drug Delivery by Biodegradable Poly(Ester-Ether-Ester)s: a Tentative Theoretical Evaluation of the Interactions between Drug and Macromolecular Matrix (Contributo in volume (capitolo o saggio)) (Prodotto della ricerca)
- Structure and dynamics of the hydrogen-bond network around (R,R)-pterocarpans with biological activity in aqueous solution (Articolo in rivista) (Prodotto della ricerca)
- Environmental effects on the spectroscopic properties of gallic acid: A combined classical and quantum mechanical study (Articolo in rivista) (Prodotto della ricerca)
- Peptide/TiO2 surface interaction in solution by ab-initio and molecular dynamics simulations (Articolo in rivista) (Prodotto della ricerca)
- Conformational Analysis of Gly Ala NHMe in D20 and DMSO Solutions: A Two-Dimensional Infrared Spectroscopy Study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Interaction of biomolecular systems with titanium-based materials: computational investigations (Articolo in rivista) (Prodotto della ricerca)
- Understanding the Structural and Binding Properties of Collagen: A Theoretical Perspective (Articolo in rivista) (Prodotto della ricerca)
- Cholic Acid Derivatives Containing both 2-Naphthylcarbamate and 3,5-Dinitrophenylcarbamate Groups: A Combined Circular Dichroism-Molecular Mechanics Approach to the Definition of their Molecular Conformation (Articolo in rivista) (Prodotto della ricerca)
- Peptide/TiO2 Surface Interaction: A Theoretical and Experimental Study on the Structure of Adsorbed ALA-GLU and ALA-LYS (Articolo in rivista) (Prodotto della ricerca)
- Simulation of lipid adsorption on TiO2 Surfaces in solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Effects due to Inter-adsorbate Interactions on Dipeptide/TiO2 Surface Binding Mechanism Investigated by Molecular Dynamics Simulations (Articolo in rivista) (Prodotto della ricerca)
- Molecular Dynamics Simulations of Collagen-like Peptide Adsorption on Titanium-Based Material Surfaces. (Articolo in rivista) (Prodotto della ricerca)
- The Effects of Ferulic Acid on beta-Amyloid Fibrillar Structures Investigated through Experimental and Computational Techniques (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Cysteine on TiO2(110): A Theoretical Study by Reactive Dynamics and Photoemission Spectra Simulation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Absorption and Emission Spectra of a Flexible Dye in Solution: A Computational Time-Dependent Approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Partially folded states of HIV-1 protease: Molecular dynamics simulations and ligand binding (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
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Incoming links:
- Autore CNR
- The Infrared and Vibrational Circular Dichroism Spectra of (S)-proline in water: an ab initio study (Contributo in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1301)
- Interactions of Nucleotide Bases with Decorated Si Surfaces from Molecular Dynamics Simulations (Articolo in rivista) (Prodotto della ricerca)
- Molecular Dynamics Simulations of the Adsorption and Dynamical Behavior of Single DNA Components on TiO2 (Articolo in rivista) (Prodotto della ricerca)
- Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations (Articolo in rivista) (Prodotto della ricerca)
- Realistic Modeling of Fluorescent Dye-Doped Silica Nanoparticles: A Step Toward the Understanding of their Enhanced Photophysical Properties (Articolo in rivista) (Prodotto della ricerca)
- An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Organic Functionalization and Optimal Coverage of a Silicon(111) Surface in Solvent: A Computational Study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Molecular Dynamics Simulations of the Self-Assembly of Tetraphenylporphyrin-Based Monolayers and Bilayers at a Silver Interface (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Adsorption of Collagen Nanofibrils on Rough TiO2: A Molecular Dynamics Study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Theoretical Study of the Conformational and Optical Properties of a Fluorescent Sensor Grafted on Apolar Polymer Structures (Articolo in rivista) (Prodotto della ricerca)
- Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach (Articolo in rivista) (Prodotto della ricerca)
- Interaction of Beta-Sheet Folds with a Gold Surface (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Complementary and partially complementary DNA duplexes tethered to a functionalized substrate: a molecular dynamics approach to biosensing (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Molecular Dynamics and Monte Carlo Simulations for the Structure of the Aqueous Trimethylammonium Chloride Solution in the 0.2-1 Molar Range (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Interaction of a Tripeptide with Cesium Perfluorooctanoate Micelles (Articolo in rivista) (Prodotto della ricerca)
- Side Chain Dynamics and Alternative Hydrogen Bonding in the Mechanism of Protein Thermostabilization (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Novel imidazole-based combretastatin A-4 analogues: Evaluation of their in vitro antitumor activity and molecular modeling study of their binding to the colchicine site of tubulin (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Computational study of conformational and chiroptical properties of (2R,3S,4R)-(+)-3,3 ',4,4 ',7-flavanpentol, (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Effect of the environment on vibrational infrared and circular dichroism spectra of (S)-proline (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Conformation and orientation of tetraalanine in a lyotropic liquid crystal studied by nuclear magnetic resonance (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Understanding the structural and binding properties of collagen: A theoretical perspective (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- A test case for time-dependent density functional theory calculations of electronic circular dichroism: 2-chloro-4-methoxy-6- [(R)-1-phenylethylamino]-1,3,5- triazine (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Ionic Peptide Aggregation: Exploration of Conformational Dynamics in Aqueous Solution by Computational Techniques. (Articolo in rivista) (Prodotto della ricerca)
- RAD16II Beta-Sheet Filaments onto Titanium Dioxide: Dynamics and Adsorption Properties. (Articolo in rivista) (Prodotto della ricerca)
- Self-assembling peptides: a combined XPS and NEXAFS investigation on the structure of two dipeptides AlaGlu, AlaLys (Articolo in rivista) (Prodotto della ricerca)
- Quantum molecular dynamics study of water on TiO2(110) surface (Articolo in rivista) (Prodotto della ricerca)
- Adsorption of Ionic Peptides on Inorganic Supports (Articolo in rivista) (Prodotto della ricerca)
- Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Influence of structural features on the self-assembly of short ionic oligopeptides (Articolo in rivista) (Prodotto della ricerca)
- Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study (Articolo in rivista) (Prodotto della ricerca)
- Simulating DNA Hybridization on an Amine Functionalized Silicon Substrate (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- DNA Hybridization Mechanism on Silicon Nanowires: a Molecular Dynamics Approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Cholic Acid Derivatives Containing both 2-Naphthylcarbamate and 3,5-Dinitrophenylcarbamate Groups: A Combined Circular Dichroism-Molecular Mechanics Approach to the Definition of their Molecular Conformation (Articolo in rivista) (Prodotto della ricerca)
- Peptide/TiO2 surface interaction in solution by ab-initio and molecular dynamics simulations (Articolo in rivista) (Prodotto della ricerca)
- Structure and dynamics of the hydrogen-bond network around (R,R)-pterocarpans with biological activity in aqueous solution (Articolo in rivista) (Prodotto della ricerca)
- Environmental effects on the spectroscopic properties of gallic acid: A combined classical and quantum mechanical study (Articolo in rivista) (Prodotto della ricerca)
- Toward the supramolecular structure of collagen: A molecular dynamics approach (Articolo in rivista) (Prodotto della ricerca)
- B3LYP/6-31G* conformational landscape in vacuo of some pterocarpan stereoisomers with biological activity (Articolo in rivista) (Prodotto della ricerca)
- Ab Initio Modelling of Competitive Drug-Drug Interactions: 5-Fluorouracil Dimers in the Gas Phase and in Solution. (Articolo in rivista) (Prodotto della ricerca)
- Effects due to Inter-adsorbate Interactions on Dipeptide/TiO2 Surface Binding Mechanism Investigated by Molecular Dynamics Simulations (Articolo in rivista) (Prodotto della ricerca)
- Molecular Dynamics Simulations of Collagen-like Peptide Adsorption on Titanium-Based Material Surfaces. (Articolo in rivista) (Prodotto della ricerca)
- Simulation of lipid adsorption on TiO2 Surfaces in solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Peptide/TiO2 Surface Interaction: A Theoretical and Experimental Study on the Structure of Adsorbed ALA-GLU and ALA-LYS (Articolo in rivista) (Prodotto della ricerca)
- Interaction of biomolecular systems with titanium-based materials: computational investigations (Articolo in rivista) (Prodotto della ricerca)
- Parameterization and Validation of an Accurate Force-Field for the Simulation of Alkyl-Amine Functionalized Silicon (111) Surfaces (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Conformations of Phenylalanine in the Tripeptides AFA and GFG Probed by Combining MD Simulations with NMR, FTIR, Polarized Raman, and VCD Spectroscopy (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Ab initio Study of the One-and Two-Photon Absorption and Circular Dichroism of (L)-Tryptophan (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- XPS investigation on the structure of two dipeptides studied as models of self-assembling oligopeptides: comparison between experiments and theory (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- 5-Fluorouracil Dimers in Aqueous Solution: Molecular Dynamics in Water and Continuum Solvation (Articolo in rivista) (Prodotto della ricerca)
- Transferable Group Contributions for a Variety of Chemical Phenomena and Compound (Articolo in rivista) (Prodotto della ricerca)
- Study of the Interaction of GFG Tripeptide with Cesium Perfluorooctanoate Micelles by means of NMR Spectroscopy and MD Simulations (Articolo in rivista) (Prodotto della ricerca)
- On the calculation of vibrational frequencies for molecules in solution beyond the harmonic approximation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Theoretical Multilevel Approach for studying the Photophysical Properties of Organic Dyes in solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Free energy calculations of the adsorption of amino-acid analogues at the aqueous titania interface (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Transferable Group Contributions for a Variety of Chemical Phenomena and Compounds (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- 1H NMR study of the structure and interactions of a model tripeptide in a micellar solution. (Abstract/Poster in convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1304)
- B3LYP/6-31G* vs MMFF94 Conformational Landscapes of all the Possible Stereoisomers of a few Pterocarpans with Biological Activity (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Transferable Group Contributions for a Variety of Chemical Phenomena and Compounds (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- A Combined Circular Dichroism-Molecular Mechanics Approach to Define the Molecular Conformation of Cholic Acid Derivatives (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- B3LYP/6-31G* Conformational Preferences in Vacuo of Natural Isoflavonoid Pterocarpans with Antitumoral Activity (Comunicazione a convegno) (Prodotto della ricerca)
- Transferable Group Contributions for a Variety of Chemical Phenomena and Compounds (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Conformation and orientation of cationic tetraalanine in a lyotropic liquid crystal studied by Nuclear Magnetic Resonance. (Abstract/Poster in convegno) (Prodotto della ricerca)
- Drug Delivery by Biodegradable Poly(Ester-Ether-Ester)s: a Tentative Theoretical Evaluation of the Interactions between Drug and Macromolecular Matrix (Contributo in volume (capitolo o saggio)) (Prodotto della ricerca)
- Partially folded states of HIV-1 protease: Molecular dynamics simulations and ligand binding (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Peptides adsorption on TiO2 and Au: Molecular organization investigated by NEXAFS, XPS and IR (Articolo in rivista) (Prodotto della ricerca)
- Characterization of supramolecular Polyphenol-Chromium(III) Clusters by Molecular Dynamics Simulations (Articolo in rivista) (Prodotto della ricerca)
- Binuclear transition metal complexes on gold: Molecular orientation by angular dependent NEXAFS spectroscopy (Articolo in rivista) (Prodotto della ricerca)
- Towards the design of highly selective recognition sites into molecular imprinting polymers: A computational approach (Articolo in rivista) (Prodotto della ricerca)
- The Destabilizing Activity of Ferulic Acid on A? Protofibrils. An Experimental and Molecular Dynamics Simulations study (Contributo in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1301)
- Structure-Properties Relationships in Triplet Ground State Organic Diradicals: A Computational Study (Articolo in rivista) (Prodotto della ricerca)
- Hydration of cyanin dyes (Articolo in rivista) (Prodotto della ricerca)
- Towards the Supramolecular Structure of Collagen: a Molecular Dynamics Approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case (Articolo in rivista) (Prodotto della ricerca)
- STUDY OF THE INTERACTION OF CHLORINATED AND SULFOCHLORINATED PARAFFINS WITH GELATIN B AND SKIN POWDER. A MODEL FOR FATTENING IN THE LEATHER TANNING PROCESS (Contributo in atti di convegno) (Prodotto della ricerca)
- The Effects of Ferulic Acid on beta-Amyloid Fibrillar Structures Investigated through Experimental and Computational Techniques (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- JOYCE and ULYSSES: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Understanding the Structural and Binding Properties of Collagen: A Theoretical Perspective (Articolo in rivista) (Prodotto della ricerca)
- THE DESTABILIZING ACTIVITY OF FERULIC ACID ON A-?ETA PROTOFIBRILS. AN EXPERIMENTAL AND MOLECULAR DYNAMICS SIMULATIONS STUDY (Contributo in atti di convegno) (Prodotto della ricerca)
- Reactive Dynamics Simulation of Monolayer and Multilayer Adsorption of Glycine on Cu(110) (Articolo in rivista) (Prodotto della ricerca)
- Theoretical Simulations of Structure and X-ray Photoelectron Spectra of Glycine and di-Glycine Adsorbed on Cu (110) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Interaction of Collagen with Chlorosulphonated Paraffin Tanning Agents: Fourier Transform Infrared Spectroscopic Analysis and Molecular Dynamics Simulations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Absorption and Emission Spectra of a Flexible Dye in Solution: A Computational Time-Dependent Approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Evidences of Long Lived Cages in Functionalized Polymers:Effects on Chromophore Dynamic and Spectroscopic Properties (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Conformational Analysis of Gly Ala NHMe in D20 and DMSO Solutions: A Two-Dimensional Infrared Spectroscopy Study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Structural, dynamic and photophysical properties of a fluorescent dye incorporated in an amorphous hydrophobic polymer bundle (Articolo in rivista) (Prodotto della ricerca)
- A Computational Study of the Adsorption and Reactive Dynamics of Diglycine on Cu(110) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Cysteine on TiO2(110): A Theoretical Study by Reactive Dynamics and Photoemission Spectra Simulation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
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