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Early prediction of spinodal-like relaxation events in supercooled liquid water

The Journal of chemical physics, 2024-07, Vol.161 (3)

2024

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Essential dynamics: foundation and applications

Wiley interdisciplinary reviews. Computational molecular science, 2012-09, Vol.2 (5), p.762-770

2012

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Alternative Fast and Slow Primary Charge‐Separation Pathways in Photosystem II

Angewandte Chemie International Edition, 2023-04, Vol.62 (16), p.e202216276-n/a

International ed. in English, 2023

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Surface Packing Determines the Redox Potential Shift of Cytochrome c Adsorbed on Gold

Journal of the American Chemical Society, 2014-09, Vol.136 (37), p.12929-12937

2014

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Dynamical fingerprints for probing individual relaxation processes in biomolecular dynamics with simulations and kinetic experiments

Proceedings of the National Academy of Sciences - PNAS, 2011-03, Vol.108 (12), p.4822-4827

2011

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Computational evidence support the hypothesis of neuroglobin also acting as an electron transfer species

Journal of biological inorganic chemistry, 2017-06, Vol.22 (4), p.615-623

2017

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Dehydration-driven solvent exposure of hydrophobic surfaces as a driving force in peptide folding

Proceedings of the National Academy of Sciences - PNAS, 2007-09, Vol.104 (39), p.15230-15235

2007

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Hydrogen-bond driven loop-closure kinetics in unfolded polypeptide chains

PLoS computational biology, 2010-01, Vol.6 (1), p.e1000645-e1000645

2010

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Molecular Dynamics Simulation of Sperm Whale Myoglobin: Effects of Mutations and Trapped CO on the Structure and Dynamics of Cavities

Biophysical journal, 2005-07, Vol.89 (1), p.465-474

2005

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Structured pathway across the transition state for peptide folding revealed by molecular dynamics simulations

PLoS computational biology, 2011-09, Vol.7 (9), p.e1002137-e1002137

2011

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Fully Atomistic Multiscale Approach for p K a Prediction

The journal of physical chemistry. B, 2020-06, Vol.124 (23), p.4712-4722

2020

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A combined experimental and computational approach for the rationalization of the catalytic activity of lipase B from Candida antarctica in water–organic solvent mixtures

Journal of chemical technology and biotechnology (1986), 2023-10, Vol.98 (10), p.2429-2436

2023

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Molecular dynamics simulation of the aggregation of the core-recognition motif of the islet amyloid polypeptide in explicit water

Proteins, structure, function, and bioinformatics, 2005-05, Vol.59 (3), p.519-527

2005

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Molecular Dynamics Simulation of Protein Folding by Essential Dynamics Sampling: Folding Landscape of Horse Heart Cytochrome c

Biophysical journal, 2003-11, Vol.85 (5), p.2865-2871

2003

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Charge-Based Interactions between Peptides Observed as the Dominant Force for Association in Aqueous Solution

Angewandte Chemie (International ed.), 2008-01, Vol.47 (47), p.9059-9062

2008

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Il Piano Programma per Palermo e i PRG per Urbino

Agathón (Online), 2017-06, Vol.1 (online)

Isabella Daidone

2017

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Investigating the Accessibility of the Closed Domain Conformation of Citrate Synthase using Essential Dynamics Sampling

Journal of molecular biology, 2004-06, Vol.339 (3), p.515-525

2004

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Excitation landscape of the CP43 photosynthetic antenna complex from multiscale simulations

Chemical science (Cambridge), 2024-05, Vol.15 (19), p.7269-7284

2024

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Hydration Shell of Antifreeze Proteins: Unveiling the Role of Non-Ice-Binding Surfaces

The journal of physical chemistry. B, 2019-08, Vol.123 (30), p.6474-6480

2019

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Thermodynamic Evolution of a Metamorphic Protein: A Theoretical-Computational Study of Human Lymphotactin

The Protein Journal, 2023-06, Vol.42 (3), p.219-228

2023

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Structural and dynamic behaviour of concentrated aqueous solutions of (poly)ethylene glycols: insight into the impact of hydrophobicity, hydrogen bonding and chain length

Journal of molecular liquids, 2024-10, Vol.411, p.125654, Article 125654

2024

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Evidence for a high pK a of an aspartic acid residue in the active site of CALB by a fully atomistic multiscale approach

Journal of biomolecular structure & dynamics, 2023-07, Vol.41 (11), p.4949-4956

2023

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The Reversible Opening of Water Channels in Cytochrome c Modulates the Heme Iron Reduction Potential

Journal of the American Chemical Society, 2012-08, Vol.134 (33), p.13670-13678

2012

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Mechanism and Dynamics of Photodecarboxylation Catalyzed by Lactate Monooxygenase

Journal of the American Chemical Society, 2023-06, Vol.145 (24), p.13232-13240

2023

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On the nature of solvatochromic effect: The riboflavin absorption spectrum as a case study

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2018-03, Vol.192, p.451-457

2018

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Early prediction of spinodal-like relaxation events in supercooled liquid water

Essential dynamics: foundation and applications

Alternative Fast and Slow Primary Charge‐Separation Pathways in Photosystem II

Surface Packing Determines the Redox Potential Shift of Cytochrome c Adsorbed on Gold

Dynamical fingerprints for probing individual relaxation processes in biomolecular dynamics with simulations and kinetic experiments

Computational evidence support the hypothesis of neuroglobin also acting as an electron transfer species

Dehydration-driven solvent exposure of hydrophobic surfaces as a driving force in peptide folding

Hydrogen-bond driven loop-closure kinetics in unfolded polypeptide chains

Molecular Dynamics Simulation of Sperm Whale Myoglobin: Effects of Mutations and Trapped CO on the Structure and Dynamics of Cavities

Structured pathway across the transition state for peptide folding revealed by molecular dynamics simulations

Fully Atomistic Multiscale Approach for p K a Prediction

A combined experimental and computational approach for the rationalization of the catalytic activity of lipase B from Candida antarctica in water–organic solvent mixtures

Molecular dynamics simulation of the aggregation of the core-recognition motif of the islet amyloid polypeptide in explicit water

Molecular Dynamics Simulation of Protein Folding by Essential Dynamics Sampling: Folding Landscape of Horse Heart Cytochrome c

Charge-Based Interactions between Peptides Observed as the Dominant Force for Association in Aqueous Solution

Il Piano Programma per Palermo e i PRG per Urbino

Investigating the Accessibility of the Closed Domain Conformation of Citrate Synthase using Essential Dynamics Sampling

Excitation landscape of the CP43 photosynthetic antenna complex from multiscale simulations

Hydration Shell of Antifreeze Proteins: Unveiling the Role of Non-Ice-Binding Surfaces

Thermodynamic Evolution of a Metamorphic Protein: A Theoretical-Computational Study of Human Lymphotactin

Structural and dynamic behaviour of concentrated aqueous solutions of (poly)ethylene glycols: insight into the impact of hydrophobicity, hydrogen bonding and chain length

Evidence for a high pK a of an aspartic acid residue in the active site of CALB by a fully atomistic multiscale approach

The Reversible Opening of Water Channels in Cytochrome c Modulates the Heme Iron Reduction Potential

Mechanism and Dynamics of Photodecarboxylation Catalyzed by Lactate Monooxygenase

On the nature of solvatochromic effect: The riboflavin absorption spectrum as a case study

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