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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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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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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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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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Unambiguous Assignment of Reduction Potentials in Diheme Cytochromes

The journal of physical chemistry. B, 2014-07, Vol.118 (27), p.7554-7560

2014

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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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Modeling quantum vibrational excitations in condensed-phase molecular systems

Theoretical chemistry accounts, 2011-05, Vol.129 (1), p.31-43

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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Modeling triplet flavin-indole electron transfer and interradical dipolar interaction: a perturbative approach

Theoretical chemistry accounts, 2013-11, Vol.132 (11), Article 1393

2013

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Structure and solvation properties of aqueous sulfobetaine micelles in the presence of organic spin probes: a Molecular Dynamics simulation study

Structural chemistry, 2013-06, Vol.24 (3), p.945-953

2013

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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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Theoretical modeling of chemical reactions in complex environments: the intramolecular proton transfer in aqueous malonaldehyde

Journal of physical organic chemistry, 2006-08, Vol.19 (8-9), p.518-530

2006

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Essential dynamics: foundation and applications

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

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

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

Unambiguous Assignment of Reduction Potentials in Diheme Cytochromes

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

Modeling quantum vibrational excitations in condensed-phase molecular systems

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

Modeling triplet flavin-indole electron transfer and interradical dipolar interaction: a perturbative approach

Structure and solvation properties of aqueous sulfobetaine micelles in the presence of organic spin probes: a Molecular Dynamics simulation study

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

Theoretical modeling of chemical reactions in complex environments: the intramolecular proton transfer in aqueous malonaldehyde

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