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Rationally designed azobenzene photoswitches for efficient two-photon neuronal excitation

Nature communications, 2019-02, Vol.10 (1), p.907-907, Article 907

2019

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Predicting the Electronic Absorption Band Shape of Azobenzene Photoswitches

International journal of molecular sciences, 2022-12, Vol.24 (1), p.25

2022

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On the Computational Design of Azobenzene-Based Multi-State Photoswitches

International journal of molecular sciences, 2022-08, Vol.23 (15), p.8690

2022

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Effect of Leaving Centrosymmetric Character on Spectral Properties in Mono‑, Bi‑, and Triphotonic Absorption Spectroscopies

ACS omega, 2024-10, Vol.9 (40), p.41968-41977

2024

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A theoretical study of the photochemistry of indigo in its neutral and dianionic (leucoindigo) forms

Physical chemistry chemical physics : PCCP, 2013-12, Vol.15 (46), p.20236-20246

2013

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Electronic-structure and quantum dynamical study of the photochromism of the aromatic Schiff base salicylideneaniline

The Journal of chemical physics, 2008-12, Vol.129 (21), p.214308-214308-11

2008

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Operation of the Proton Wire in Green Fluorescent Protein. A Quantum Dynamics Simulation

The journal of physical chemistry. B, 2008-05, Vol.112 (17), p.5500-5511

2008

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Photo-deactivation pathways of a double H-bonded photochromic Schiff base investigated by combined theoretical calculations and experimental time-resolved studies

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (33), p.14960-14972

2011

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Potential Energy Landscape of the Photoinduced Multiple Proton-Transfer Process in the Green Fluorescent Protein: Classical Molecular Dynamics and Multiconfigurational Electronic Structure Calculations

Journal of the American Chemical Society, 2006-03, Vol.128 (11), p.3564-3574

2006

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A Potential Energy Function for Heterogeneous Proton-Wires. Ground and Photoactive States of the Proton-Wire in the Green Fluorescent Protein

Journal of chemical theory and computation, 2008-07, Vol.4 (7), p.1138-1150

2008

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Synthesis and Properties of Compressed Dihydride Complexes of Iridium: Theoretical and Spectroscopic Investigations

Journal of the American Chemical Society, 2004-07, Vol.126 (28), p.8813-8822

2004

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Charge-Transfer ππ Excited State in the 7-Azaindole Dimer. A Hybrid Configuration Interactions Singles/Time-Dependent Density Functional Theory Description

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-01, Vol.110 (3), p.1145-1151

2006

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A high-throughput computational approach to UV-Vis spectra in protein mutants

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (37), p.2678-2692

2019

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Deciphering the grounds of the suitability of acylhydrazones as efficient photoswitches

Physical chemistry chemical physics : PCCP, 2019-08, Vol.21 (29), p.16075-16082

2019

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The Quest for Photoswitches Activated by Near‐Infrared Light: A Theoretical Study of the Photochemistry of BF 2 ‐Coordinated Azo Derivatives

Chemphyschem, 2016-09, Vol.17 (18), p.2824-2838

2016

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Three‐Photon Infrared Stimulation of Endogenous Neuroreceptors in Vivo

Angewandte Chemie International Edition, 2023-12, Vol.62 (51), p.e202311181-n/a

International ed. in English, 2023

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Chromophore interactions leading to different absorption spectra in mNeptune1 and mCardinal red fluorescent proteinsElectronic supplementary information (ESI) available: Analysis of RMS of the MD simulation, time evolution of the planarity of the chromophore, changes in the atomic charges upon photoexcitation, dependence of the excitation energy of the chromophore on the distance of the electrophilic group, benchmarks of QM/MM excitation energies as a function of basis set and QM part size, the

2016-06

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Are There Really Low-Barrier Hydrogen Bonds in Proteins? The Case of Photoactive Yellow Protein

Journal of the American Chemical Society, 2014-03, Vol.136 (9), p.3542-3552

2014

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Unveiling How an Archetypal Fluorescent Protein Operates: Theoretical Perspective on the Ultrafast Excited State Dynamics of GFP Variant S65T/H148D

The journal of physical chemistry. B, 2015-02, Vol.119 (6), p.2274-2291

2015

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The Quest for Photoswitches Activated by Near-Infrared Light: A Theoretical Study of the Photochemistry of BF2-Coordinated Azo Derivatives

Chemphyschem, 2016-09, Vol.17 (18), p.2824-2838

2016

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Chromophore interactions leading to different absorption spectra in mNeptune1 and mCardinal red fluorescent proteins

Physical chemistry chemical physics : PCCP, 2016-06, Vol.18 (25), p.16964-16976

2016

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Ultrafast action chemistry in slow motion: atomistic description of the excitation and fluorescence processes in an archetypal fluorescent protein

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (16), p.11067-11080

2018

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Transient low-barrier hydrogen bond in the photoactive state of green fluorescent protein

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (46), p.3876-3888

2015

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Molecular modelling of the pH influence in the geometry and the absorbance spectrum of near-infrared TagRFP675 fluorescent proteinElectronic supplementary information (ESI) available: Fig. S1 and S2 show the shape of the molecular orbitals involved in the relevant electronic transitions of TagRFP675 for the trans chromophore (neutral and anionic). Fig. S3 to S14 depict the relevant H-bond interactions of the chromophore with solvent water molecules at different pHs. See DOI: 10.1039/c5cp04428f

2015-10

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Theoretical Computer-Aided Mutagenic Study on the Triple Green Fluorescent Protein Mutant S65T/H148D/Y145F

Chemphyschem, 2015-07, Vol.16 (10), p.2134-2139

2015

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Rationally designed azobenzene photoswitches for efficient two-photon neuronal excitation

Predicting the Electronic Absorption Band Shape of Azobenzene Photoswitches

On the Computational Design of Azobenzene-Based Multi-State Photoswitches

Effect of Leaving Centrosymmetric Character on Spectral Properties in Mono‑, Bi‑, and Triphotonic Absorption Spectroscopies

A theoretical study of the photochemistry of indigo in its neutral and dianionic (leucoindigo) forms

Electronic-structure and quantum dynamical study of the photochromism of the aromatic Schiff base salicylideneaniline

Operation of the Proton Wire in Green Fluorescent Protein. A Quantum Dynamics Simulation

Photo-deactivation pathways of a double H-bonded photochromic Schiff base investigated by combined theoretical calculations and experimental time-resolved studies

Potential Energy Landscape of the Photoinduced Multiple Proton-Transfer Process in the Green Fluorescent Protein: Classical Molecular Dynamics and Multiconfigurational Electronic Structure Calculations

A Potential Energy Function for Heterogeneous Proton-Wires. Ground and Photoactive States of the Proton-Wire in the Green Fluorescent Protein

Synthesis and Properties of Compressed Dihydride Complexes of Iridium: Theoretical and Spectroscopic Investigations

Charge-Transfer ππ Excited State in the 7-Azaindole Dimer. A Hybrid Configuration Interactions Singles/Time-Dependent Density Functional Theory Description

A high-throughput computational approach to UV-Vis spectra in protein mutants

Deciphering the grounds of the suitability of acylhydrazones as efficient photoswitches

The Quest for Photoswitches Activated by Near‐Infrared Light: A Theoretical Study of the Photochemistry of BF 2 ‐Coordinated Azo Derivatives

Three‐Photon Infrared Stimulation of Endogenous Neuroreceptors in Vivo

Are There Really Low-Barrier Hydrogen Bonds in Proteins? The Case of Photoactive Yellow Protein

Unveiling How an Archetypal Fluorescent Protein Operates: Theoretical Perspective on the Ultrafast Excited State Dynamics of GFP Variant S65T/H148D

The Quest for Photoswitches Activated by Near-Infrared Light: A Theoretical Study of the Photochemistry of BF2-Coordinated Azo Derivatives

Chromophore interactions leading to different absorption spectra in mNeptune1 and mCardinal red fluorescent proteins

Ultrafast action chemistry in slow motion: atomistic description of the excitation and fluorescence processes in an archetypal fluorescent protein

Transient low-barrier hydrogen bond in the photoactive state of green fluorescent protein

Theoretical Computer-Aided Mutagenic Study on the Triple Green Fluorescent Protein Mutant S65T/H148D/Y145F

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