List of works - Michele Cascella

A Nonradial Coarse-Grained Potential for Proteins Produces Naturally Stable Secondary Structure Elements

scientific article published in January 2010

A fundamental catalytic difference between zinc and manganese dependent enzymes revealed in a bacterial isatin hydrolase

A proficient enzyme: insights on the mechanism of orotidine monophosphate decarboxylase from computer simulations

scientific article published in December 2004

A quinoxaline-fused tetrathiafulvalene-based sensitizer for efficient dye-sensitized solar cells

scientific article published on 13 May 2014

Ab initio calculation of optical spectra of liquids: many-body effects in the electronic excitations of water

scientific article published on 29 September 2006

Anthanthrene dye-sensitized solar cells: influence of the number of anchoring groups and substitution motif

scholarly article in RSC Advances, vol. 5 no. 119, 2015

Biomembrane solubilization mechanism by Triton X-100: a computational study of the three stage model

scientific article published on 28 September 2017

Cellular retinaldehyde binding protein-different binding modes and micro-solvation patterns for high-affinity 9-cis- and 11-cis-retinal substrates

scientific article published on 10 September 2013

Challenges and Perspectives in Biomolecular Simulations: From the Atomistic Picture to Multiscale Modeling

Characterization of Molecular Determinants of the Conformational Stability of Macrophage Migration Inhibitory Factor: Leucine 46 Hydrophobic Pocket

scientific article

Cis-retinoids and the chemistry of vision

scientific article published on 19 June 2013

Coarse-Grained Model of Proteins Incorporating Atomistic Detail of the Active Site

scientific article published on 16 November 2005

Dispersion Corrected Atom-Centered Potentials for Phosphorus

scientific article published on November 2009

Dispersion state phase diagram of citrate-coated metallic nanoparticles in saline solutions

scientific article published on 27 October 2020

Dynamics and energetics of water permeation through the aquaporin channel

scientific article

Dynamics and energetics of water permeation through the aquaporin channel

Electron-impact vibrational excitation of polyatomic gases: Exploratory calculations

article

Electronic tuning effects via cyano substitution of a fused tetrathiafulvalene–benzothiadiazole dyad for ambipolar transport properties

scholarly article in RSC Advances, vol. 4 no. 6, 2014

Electrostatic-Consistent Coarse-Grained Potentials for Molecular Simulations of Proteins

scientific article published on 11 July 2013

Electrostatics and flexibility drive membrane recognition and early penetration by the antimicrobial peptide dendrimer bH1.

scientific article

Engineering tocopherol selectivity in α-TTP: a combined in vitro/in silico study

scientific article

Evolutionarily conserved functional mechanics across pepsin-like and retroviral aspartic proteases

scientific article

Excited state properties of formamide in water solution: An ab initio study

scientific article published on 01 October 2012

Excited state properties of liquid water

scientific article published on 11 December 2008

First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics

scientific article published on 23 November 2020

Formation of Boronate Ester Polymers with Efficient Intrastrand Charge-Transfer Transitions by Three-Component Reactions

Four-component relativistic 31P NMR calculations for trans-platinum(ii) complexes: importance of the solvent and dynamics in spectral simulations.

scientific article published in June 2019

From Structure to Function: Characterization of Cu(I) Adducts in Leveler Additives by DFT Calculations

Hamiltonian and alias-free hybrid particle-field molecular dynamics

scientific article published on 01 September 2020

How Solvent Dynamics Controls the Schlenk Equilibrium of Grignard Reagents: A Computational Study of CH3MgCl in Tetrahydrofuran

scientific article

Human Cellular Retinaldehyde-Binding Protein Has Secondary Thermal 9- cis -Retinal Isomerase Activity

scientific article

Human infrared vision is triggered by two-photon chromophore isomerization

scientific article

Hybrid Particle-Field Model for Conformational Dynamics of Peptide Chains.

scientific article published on 9 January 2018

Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in an Aqueous Environment

scientific article published on 07 August 2018

Hybrid particle-field molecular dynamics under constant pressure

scientific article published on 01 May 2020

Intramolecular structural parameters are key modulators of the gel-liquid transition in coarse grained simulations of DPPC and DOPC lipid bilayers

scientific article

Low Inhibiting Power of N···CO Based Peptidomimetic Compounds against HIV-1 Protease: Insights from a QM/MM Study

article

Mechanisms of Ligand-Protein Interaction in Sec-14-like Transporters Investigated by Computer Simulations

scientific article

Mechanisms of recognition and binding of α-TTP to the plasma membrane by multi-scale molecular dynamics simulations

scientific article published on July 2015

Mechanistic insights into formic acid dehydrogenation promoted by Cu-amino based systems

Mesoscale Electrostatics Driving Particle Dynamics in Nonhomogeneous Dielectrics

scientific article published on 15 February 2019

Microsolvation effects on the excited-state dynamics of protonated tryptophan.

scientific article

Molecular Origin of Piezo- and Pyroelectric Properties in Collagen Investigated by Molecular Dynamics Simulations

scientific article published on 06 February 2012

Multidrug resistance and efflux pumps: insights from molecular dynamics simulations

scientific article published on January 2013

Multiple Steering Molecular Dynamics Applied to Water Exchange at Alkali Ions

On the Acceleration of Cu Electrodeposition by TBPS (3,3-thiobis-1-propanesulfonic acid): A Combined Electrochemical, STM, NMR, ESI-MS and DFT Study

Optical properties of flavin mononucleotide: A QM/MM study of protein environment effects

Optical spectra of Cu(II)-azurin by hybrid TDDFT-molecular dynamics simulations

scientific article published on 3 August 2007

Proton disorder in cubic ice: Effect on the electronic and optical properties

scientific article published on 01 August 2015

Recognition of imipenem and meropenem by the RND-transporter MexB studied by computer simulations

scientific article published on 12 November 2012

Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa.

scientific article

Self-Assembly of α-Tocopherol Transfer Protein Nanoparticles: A Patchy Protein Model

scientific article published on 11 July 2018

Self-assembled α-Tocopherol Transfer Protein Nanoparticles Promote Vitamin E Delivery Across an Endothelial Barrier

scientific article published on 10 July 2017

Structural Origin of Metal Specificity in Isatin Hydrolase from Labrenzia aggregata Investigated by Computer Simulations

scientific article

Structural insights on cholesterol endosynthesis: Binding of squalene and 2,3-oxidosqualene to supernatant protein factor

scientific article

Subtle differences in virus composition affect disinfection kinetics and mechanisms

scientific article

Supramolecular organization of heptapyrenotide oligomers--an in depth investigation by molecular dynamics simulations

scientific article published on 19 February 2013

The Grignard Reaction - Unraveling a Chemical Puzzle

scientific article published on 30 January 2020

The conformational flexibility of the carboxy terminal residues 105-114 is a key modulator of the catalytic activity and stability of macrophage migration inhibitory factor

scientific article

The influence of conformational fluctuations on enzymatic activity: modelling the functional motion of β-secretase

Topologically Based Multipolar Reconstruction of Electrostatic Interactions in Multiscale Simulations of Proteins

scientific article published on 01 August 2008

Toward Chemically Resolved Computer Simulations of Dynamics and Remodeling of Biological Membranes

scientific article published on 14 July 2017

Toward accurate coarse-graining approaches for protein and membrane simulations

UV Radiation Induces Genome-Mediated, Site-Specific Cleavage in Viral Proteins

scientific article published on 13 March 2012

Vibrational excitation in electron-CH4collisions: exchange interaction effects

article

Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC

scientific article published on 14 December 2021

List of works by Michele Cascella

A Nonradial Coarse-Grained Potential for Proteins Produces Naturally Stable Secondary Structure Elements

A fundamental catalytic difference between zinc and manganese dependent enzymes revealed in a bacterial isatin hydrolase

A proficient enzyme: insights on the mechanism of orotidine monophosphate decarboxylase from computer simulations

A quinoxaline-fused tetrathiafulvalene-based sensitizer for efficient dye-sensitized solar cells

Ab initio calculation of optical spectra of liquids: many-body effects in the electronic excitations of water

Anthanthrene dye-sensitized solar cells: influence of the number of anchoring groups and substitution motif

Biomembrane solubilization mechanism by Triton X-100: a computational study of the three stage model

Cellular retinaldehyde binding protein-different binding modes and micro-solvation patterns for high-affinity 9-cis- and 11-cis-retinal substrates

Challenges and Perspectives in Biomolecular Simulations: From the Atomistic Picture to Multiscale Modeling

Characterization of Molecular Determinants of the Conformational Stability of Macrophage Migration Inhibitory Factor: Leucine 46 Hydrophobic Pocket

Cis-retinoids and the chemistry of vision

Coarse-Grained Model of Proteins Incorporating Atomistic Detail of the Active Site

Dispersion Corrected Atom-Centered Potentials for Phosphorus

Dispersion state phase diagram of citrate-coated metallic nanoparticles in saline solutions

Dynamics and energetics of water permeation through the aquaporin channel

Dynamics and energetics of water permeation through the aquaporin channel

Electron-impact vibrational excitation of polyatomic gases: Exploratory calculations

Electronic tuning effects via cyano substitution of a fused tetrathiafulvalene–benzothiadiazole dyad for ambipolar transport properties

Electrostatic-Consistent Coarse-Grained Potentials for Molecular Simulations of Proteins

Electrostatics and flexibility drive membrane recognition and early penetration by the antimicrobial peptide dendrimer bH1.

Engineering tocopherol selectivity in α-TTP: a combined in vitro/in silico study

Evolutionarily conserved functional mechanics across pepsin-like and retroviral aspartic proteases

Excited state properties of formamide in water solution: An ab initio study

Excited state properties of liquid water

First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics

Formation of Boronate Ester Polymers with Efficient Intrastrand Charge-Transfer Transitions by Three-Component Reactions

Four-component relativistic 31P NMR calculations for trans-platinum(ii) complexes: importance of the solvent and dynamics in spectral simulations.

From Structure to Function: Characterization of Cu(I) Adducts in Leveler Additives by DFT Calculations

Hamiltonian and alias-free hybrid particle-field molecular dynamics

How Solvent Dynamics Controls the Schlenk Equilibrium of Grignard Reagents: A Computational Study of CH3MgCl in Tetrahydrofuran

Human Cellular Retinaldehyde-Binding Protein Has Secondary Thermal 9- cis -Retinal Isomerase Activity

Human infrared vision is triggered by two-photon chromophore isomerization

Hybrid Particle-Field Model for Conformational Dynamics of Peptide Chains.

Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in an Aqueous Environment

Hybrid particle-field molecular dynamics under constant pressure

Intramolecular structural parameters are key modulators of the gel-liquid transition in coarse grained simulations of DPPC and DOPC lipid bilayers

Low Inhibiting Power of N···CO Based Peptidomimetic Compounds against HIV-1 Protease: Insights from a QM/MM Study

Mechanisms of Ligand-Protein Interaction in Sec-14-like Transporters Investigated by Computer Simulations

Mechanisms of recognition and binding of α-TTP to the plasma membrane by multi-scale molecular dynamics simulations

Mechanistic insights into formic acid dehydrogenation promoted by Cu-amino based systems

Mesoscale Electrostatics Driving Particle Dynamics in Nonhomogeneous Dielectrics

Microsolvation effects on the excited-state dynamics of protonated tryptophan.

Molecular Origin of Piezo- and Pyroelectric Properties in Collagen Investigated by Molecular Dynamics Simulations

Multidrug resistance and efflux pumps: insights from molecular dynamics simulations

Multiple Steering Molecular Dynamics Applied to Water Exchange at Alkali Ions

On the Acceleration of Cu Electrodeposition by TBPS (3,3-thiobis-1-propanesulfonic acid): A Combined Electrochemical, STM, NMR, ESI-MS and DFT Study

Optical properties of flavin mononucleotide: A QM/MM study of protein environment effects

Optical spectra of Cu(II)-azurin by hybrid TDDFT-molecular dynamics simulations

Proton disorder in cubic ice: Effect on the electronic and optical properties

Recognition of imipenem and meropenem by the RND-transporter MexB studied by computer simulations

Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa.

Self-Assembly of α-Tocopherol Transfer Protein Nanoparticles: A Patchy Protein Model

Self-assembled α-Tocopherol Transfer Protein Nanoparticles Promote Vitamin E Delivery Across an Endothelial Barrier

Structural Origin of Metal Specificity in Isatin Hydrolase from Labrenzia aggregata Investigated by Computer Simulations

Structural insights on cholesterol endosynthesis: Binding of squalene and 2,3-oxidosqualene to supernatant protein factor

Subtle differences in virus composition affect disinfection kinetics and mechanisms

Supramolecular organization of heptapyrenotide oligomers--an in depth investigation by molecular dynamics simulations

The Grignard Reaction - Unraveling a Chemical Puzzle

The conformational flexibility of the carboxy terminal residues 105-114 is a key modulator of the catalytic activity and stability of macrophage migration inhibitory factor

The influence of conformational fluctuations on enzymatic activity: modelling the functional motion of β-secretase

Topologically Based Multipolar Reconstruction of Electrostatic Interactions in Multiscale Simulations of Proteins

Toward Chemically Resolved Computer Simulations of Dynamics and Remodeling of Biological Membranes

Toward accurate coarse-graining approaches for protein and membrane simulations

UV Radiation Induces Genome-Mediated, Site-Specific Cleavage in Viral Proteins

Vibrational excitation in electron-CH4collisions: exchange interaction effects

Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC