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Allosteric Control of Naphthalene Diimide Encapsulation and Electron Transfer in Porphyrin Containers: Photophysical Studies and Molecular Dynamics Simulation

Chemistry : a European journal, 2020-12, Vol.26 (72), p.17514-17524

2020

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Alternative Electron-Transfer Channels Ensure Ultrafast Deactivation of Light-Induced Excited States in Riboflavin Binding Protein

The journal of physical chemistry letters, 2017-07, Vol.8 (14), p.3321-3327

2017

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Analysis of Infrared Spectra of β-Hairpin Peptides As Derived from Molecular Dynamics Simulations

The journal of physical chemistry. B, 2011-10, Vol.115 (41), p.11872-11878

2011

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Calcitonin Forms Oligomeric Pore-Like Structures in Lipid Membranes

Biophysical journal, 2006-09, Vol.91 (6), p.2275-2281

2006

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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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A computational insight into the relationship between side chain IR line shapes and local environment in fibril-like structures

The Journal of chemical physics, 2021-02, Vol.154 (8), p.084105-084105

2021

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Computational investigation of the electron transfer complex between neuroglobin and cytochrome c

Supramolecular chemistry, 2017-11, Vol.29 (11), p.846-852

2017

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Computational Strategies for Protein-Surface and Protein-Nanoparticle Interactions

Journal of self-assembly and molecular electronics, 2023-03, p.1-26

2023

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Cooperative protein-solvent tuning of proton transfer energetics: carbonic anhydrase as a case study

Physical chemistry chemical physics : PCCP, 2020-09, Vol.22 (35), p.19975-19981

2020

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A dynamical approach to non-adiabatic electron transfers at the bio-inorganic interface

Physical chemistry chemical physics : PCCP, 2016-04, Vol.18 (15), p.1538-1549

2016

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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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Enhanced connectivity and mobility in liquid water: Implications for the high density liquid structure and its onset

Journal of molecular liquids, 2023-12, Vol.392, p.123425, Article 123425

2023

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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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Evidence for a high pKa 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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Evidence of a Thermodynamic Ramp for Hole Hopping to Protect a Redox Enzyme from Oxidative Damage

The journal of physical chemistry letters, 2019-04, Vol.10 (7), p.1450-1456

2019

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Extending the essential dynamics analysis to investigate molecular properties: application to the redox potential of proteins

Physical chemistry chemical physics : PCCP, 2016-07, Vol.18 (27), p.18450-18459

2016

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Extending the essential dynamics analysis to investigate molecular properties: application to the redox potential of proteinsElectronic supplementary information (ESI) available: Additional analysis on the two azurin mutants Mut1 and Mut2. See DOI: 10.1039/c6cp03394f

2016-07

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Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory

Physical chemistry chemical physics : PCCP, 2018, Vol.2 (37), p.24369-24378

2018

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A few key residues determine the high redox potential shift in azurin mutants

Organic & biomolecular chemistry, 2015-01, Vol.13 (45), p.11003-11013

2015

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A few key residues determine the high redox potential shift in azurin mutantsElectronic supplementary information (ESI) available: Additional details of the quantum centre and additional analyses of the mutants' properties. See DOI: 10.1039/c5ob01819f

2015-11

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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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Fully Atomistic Multiscale Approach for pKa Prediction

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

2020

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A general statistical mechanical model for fluid system thermodynamics: Application to sub- and super-critical water

The Journal of chemical physics, 2022-01, Vol.156 (4), p.044506-044506

2022

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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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Impact of different spacers on the conjugation between Anderson-Evans polyoxometalates and peptides

Frontiers in Chemical Biology, 2024-03, Vol.3

2024

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Allosteric Control of Naphthalene Diimide Encapsulation and Electron Transfer in Porphyrin Containers: Photophysical Studies and Molecular Dynamics Simulation

Alternative Electron-Transfer Channels Ensure Ultrafast Deactivation of Light-Induced Excited States in Riboflavin Binding Protein

Analysis of Infrared Spectra of β-Hairpin Peptides As Derived from Molecular Dynamics Simulations

Calcitonin Forms Oligomeric Pore-Like Structures in Lipid Membranes

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

A computational insight into the relationship between side chain IR line shapes and local environment in fibril-like structures

Computational investigation of the electron transfer complex between neuroglobin and cytochrome c

Computational Strategies for Protein-Surface and Protein-Nanoparticle Interactions

Cooperative protein-solvent tuning of proton transfer energetics: carbonic anhydrase as a case study

A dynamical approach to non-adiabatic electron transfers at the bio-inorganic interface

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

Enhanced connectivity and mobility in liquid water: Implications for the high density liquid structure and its onset

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

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

Evidence of a Thermodynamic Ramp for Hole Hopping to Protect a Redox Enzyme from Oxidative Damage

Extending the essential dynamics analysis to investigate molecular properties: application to the redox potential of proteins

Extending the essential dynamics analysis to investigate molecular properties: application to the redox potential of proteinsElectronic supplementary information (ESI) available: Additional analysis on the two azurin mutants Mut1 and Mut2. See DOI: 10.1039/c6cp03394f

Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory

A few key residues determine the high redox potential shift in azurin mutants

A few key residues determine the high redox potential shift in azurin mutantsElectronic supplementary information (ESI) available: Additional details of the quantum centre and additional analyses of the mutants' properties. See DOI: 10.1039/c5ob01819f

Fully Atomistic Multiscale Approach for p K a Prediction

Fully Atomistic Multiscale Approach for pKa Prediction

A general statistical mechanical model for fluid system thermodynamics: Application to sub- and super-critical water

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

Impact of different spacers on the conjugation between Anderson-Evans polyoxometalates and peptides

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