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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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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 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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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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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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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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Evidence of a Distinctive Enantioselective Binding Mode for the Photoinduced Radical Cyclization of α-Chloroamides in Ene-Reductases

ACS catalysis, 2023-12, Vol.13 (23), p.15310-15321

2023

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Interpretation of Experimental Soret Bands of Porphyrins in Flexible Covalent Cages and in Their Related Ag(I) Fixed Complexes

Journal of physical chemistry. C, 2019-05, Vol.123 (20), p.13094-13103

2019

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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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Intermolecular Photoinduced Electron Transfer in Biosystems: Impact of Conformational Transitions and Multiple Channels on Kinetics

ChemPhotoChem, 2024-07, Vol.8 (7), p.n/a

2024

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Photophysical and Computational Insights into Ag(I) Complexation of Porphyrinic Covalent Cages Equipped with Triazoles-Incorporating Linkers

The journal of physical chemistry. B, 2022-05, Vol.126 (18), p.3450-3459

2022

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Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties

Journal of computational chemistry, 2018-08, Vol.39 (22), p.1747-1756

2018

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A Theoretical Reappraisal of Polylysine in the Investigation of Secondary Structure Sensitivity of Infrared Spectra

The journal of physical chemistry. B, 2012-03, Vol.116 (10), p.3353-3360

2012

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

Angewandte Chemie, 2023-04, Vol.135 (16), p.n/a

2023

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Common Folding Mechanism of a β-Hairpin Peptide via Non-native Turn Formation Revealed by Unbiased Molecular Dynamics Simulations

Journal of the American Chemical Society, 2009-12, Vol.131 (50), p.18147-18152

2009

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Monitoring the Folding Kinetics of a β‑Hairpin by Time-Resolved IR Spectroscopy in Silico

The journal of physical chemistry. B, 2015-04, Vol.119 (14), p.4849-4856

2015

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New Insight into the IR-Spectra/Structure Relationship in Amyloid Fibrils: A Theoretical Study on a Prion Peptide

Journal of the American Chemical Society, 2011-08, Vol.133 (30), p.11414-11417

2011

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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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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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Theoretical Characterization of α-Helix and β-Hairpin Folding Kinetics

Journal of the American Chemical Society, 2005-10, Vol.127 (42), p.14825-14832

2005

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Statistical mechanical modelling of chemical reactions in complex systems: the kinetics of the Haem carbon monoxide binding–unbinding reaction in Myoglobin

Theoretical chemistry accounts, 2007-05, Vol.117 (5-6), p.637-647

2007

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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

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

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

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

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

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

Mechanism and Dynamics of Photodecarboxylation Catalyzed by Lactate Monooxygenase

Evidence of a Distinctive Enantioselective Binding Mode for the Photoinduced Radical Cyclization of α-Chloroamides in Ene-Reductases

Interpretation of Experimental Soret Bands of Porphyrins in Flexible Covalent Cages and in Their Related Ag(I) Fixed Complexes

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

Intermolecular Photoinduced Electron Transfer in Biosystems: Impact of Conformational Transitions and Multiple Channels on Kinetics

Photophysical and Computational Insights into Ag(I) Complexation of Porphyrinic Covalent Cages Equipped with Triazoles-Incorporating Linkers

Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties

A Theoretical Reappraisal of Polylysine in the Investigation of Secondary Structure Sensitivity of Infrared Spectra

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

Common Folding Mechanism of a β-Hairpin Peptide via Non-native Turn Formation Revealed by Unbiased Molecular Dynamics Simulations

Monitoring the Folding Kinetics of a β‑Hairpin by Time-Resolved IR Spectroscopy in Silico

New Insight into the IR-Spectra/Structure Relationship in Amyloid Fibrils: A Theoretical Study on a Prion Peptide

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

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

Theoretical Characterization of α-Helix and β-Hairpin Folding Kinetics

Statistical mechanical modelling of chemical reactions in complex systems: the kinetics of the Haem carbon monoxide binding–unbinding reaction in Myoglobin

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