Stacking Effects on Anthraquinone/DNA Charge-Transfer Electronically Excited States

TheoDORE: A toolbox for a detailed and automated analysis of electronic excited state computations

(2020) F. Plasser   JOURNAL OF CHEMICAL PHYSICS

Excimer Intermediates en Route to Long-Lived Charge-Transfer States in Single-Stranded Adenine DNA as Revealed by Nonadiabatic Dynamics

(2020) Lea M. Ibele et al.   Journal of Physical Chemistry Letters

Hypoxia-Selective Dissociation Mechanism of a Nitroimidazole Nucleoside in a DNA Environment

(2019) Antonio Francés-Monerris et al.   Journal of Physical Chemistry Letters

An Emerging Molecular Design Approach to Heavy-Atom-Free Photosensitizers for Enhanced Photodynamic Therapy under Hypoxia

(2019) Van-Nghia Nguyen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Targeting G-quadruplexes with Organic Dyes: Chelerythrine–DNA Binding Elucidated by Combining Molecular Modeling and Optical Spectroscopy

(2019) Alessio Terenzi et al.   Antioxidants

Computational Photophysics in the Presence of an Environment

(2018) Juan J. Nogueira et al.   Annual Review of Physical Chemistry

Effect of DNA Environment on Electronically Excited States of Methylene Blue Evaluated by a Three-Layered QM/QM/MM ONIOM Scheme

(2018) Juan J. Nogueira et al.   Journal of Chemical Theory and Computation

Binding mechanism of anti-cancer chemotherapeutic drug mitoxantrone to DNA characterized by magnetic tweezers

(2018) Dennis Kreft et al.   JOURNAL OF NANOBIOTECHNOLOGY

Transition Metal Complexes and Photodynamic Therapy from a Tumor-Centered Approach: Challenges, Opportunities, and Highlights from the Development of TLD1433

(2018) Susan Monro et al.   CHEMICAL REVIEWS

Continuous O2-Evolving MnFe2O4 Nanoparticle-Anchored Mesoporous Silica Nanoparticles for Efficient Photodynamic Therapy in Hypoxic Cancer

(2017) Jonghoon Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electronic delocalization, charge transfer and hypochromism in the UV absorption spectrum of polyadenine unravelled by multiscale computations and quantitative wavefunction analysis

(2017) Juan J. Nogueira et al.   Chemical Science

Thermodynamics of DNA: sensitizer recognition. Characterizing binding motifs with all-atom simulations

(2016) Hugo Gattuso et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

From non-covalent binding to irreversible DNA lesions: nile blue and nile red as photosensitizing agents

(2016) Hugo Gattuso et al.   Scientific Reports

Enhancing Intersystem Crossing in Phenotiazinium Dyes by Intercalation into DNA

(2015) Juan J. Nogueira et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Refinement of the Sugar–Phosphate Backbone Torsion Beta for AMBER Force Fields Improves the Description of Z- and B-DNA

(2015) Marie Zgarbová et al.   Journal of Chemical Theory and Computation

Systematic Parameterization of Monovalent Ions Employing the Nonbonded Model

(2015) Pengfei Li et al.   Journal of Chemical Theory and Computation

Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level

(2015) Elise Dumont et al.   Journal of Physical Chemistry Letters

Stabilization of Mixed Frenkel-Charge Transfer Excitons Extended Across Both Strands of Guanine–Cytosine DNA Duplexes

(2015) Miquel Huix-Rotllant et al.   Journal of Physical Chemistry Letters

Perfluorocarbon nanoparticles enhance reactive oxygen levels and tumour growth inhibition in photodynamic therapy

(2015) Yuhao Cheng et al.   Nature Communications

Understanding DNA under oxidative stress and sensitization: the role of molecular modeling

(2015) Elise Dumont et al.   Frontiers in Chemistry

Molecular Dynamics Simulations of Binding Modes between Methylene Blue and DNA with Alternating GC and AT Sequences

(2014) Juan J. Nogueira et al.   BIOCHEMISTRY

Nile Blue Can Photosensitize DNA Damage through Electron Transfer

(2014) Kazutaka Hirakawa et al.   CHEMICAL RESEARCH IN TOXICOLOGY

New tools for the systematic analysis and visualization of electronic excitations. I. Formalism

(2014) Felix Plasser et al.   JOURNAL OF CHEMICAL PHYSICS

Interaction of Palmatine with DNA: An Environmentally Controlled Phototherapy Drug

(2014) Élise Dumont et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Photophysics of Acetophenone Interacting with DNA: Why the Road to Photosensitization is Open

(2014) Miquel Huix-Rotllant et al.   PHOTOCHEMISTRY AND PHOTOBIOLOGY

Photochemotherapy using natural anthraquinones: Rubiadin and Soranjidiol sensitize human cancer cell to die by apoptosis

(2014) Natalia Belen Rumie Vittar et al.   Photodiagnosis and Photodynamic Therapy

TD-DFT benchmarks: A review

(2013) Adèle D. Laurent et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald

(2013) Romelia Salomon-Ferrer et al.   Journal of Chemical Theory and Computation

Benzophenone and DNA: Evidence for a Double Insertion Mode and Its Spectral Signature

(2013) Elise Dumont et al.   Journal of Physical Chemistry Letters

Oncologic photodynamic therapy: Clinical strategies that modulate mechanisms of action

(2013) Ron R. Allison et al.   Photodiagnosis and Photodynamic Therapy

Dye Sensitizers for Photodynamic Therapy

(2013) Alexandra Ormond et al.   Materials

Molecular Dynamics of Anthraquinone DNA Intercalators with Polyethylene Glycol Side Chains

(2012) Shirlene Jackson Beckford et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor–Acceptor Dye Assisted by Resonance Raman Spectroscopy

(2012) Stephan Kupfer et al.   Journal of Chemical Theory and Computation

Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations

(2012) Felix Plasser et al.   Journal of Chemical Theory and Computation

UV Absorption Spectrum of Alternating DNA Duplexes. Analysis of Excitonic and Charge Transfer Interactions

(2012) Felix Plasser et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Multistep Drug Intercalation: Molecular Dynamics and Free Energy Studies of the Binding of Daunomycin to DNA

(2012) Matthieu Wilhelm et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Photodynamic activity of anthraquinones isolated from Heterophyllaea pustulata Hook f. (Rubiaceae) on MCF-7c3 breast cancer cells

(2011) L.R. Comini et al.   PHYTOMEDICINE

Toward targeted photodynamic therapy

(2011) David Phillips   PURE AND APPLIED CHEMISTRY

Porphyrin and Nonporphyrin Photosensitizers in Oncology: Preclinical and Clinical Advances in Photodynamic Therapy

(2009) Aisling E. O’Connor et al.   PHOTOCHEMISTRY AND PHOTOBIOLOGY

Dynamics in the DNA Recognition by DAPI:  Exploration of the Various Binding Modes

(2008) Debapriya Banerjee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the Molecular Mechanism of Drug Intercalation into DNA: A Simulation Study of the Intercalation Pathway, Free Energy, and DNA Structural Changes

(2008) Arnab Mukherjee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Emodin azide methyl anthraquinone derivative triggers mitochondrial-dependent cell apoptosis involving in caspase-8-mediated Bid cleavage

(2008) Yanyan Yan et al.   MOLECULAR CANCER THERAPEUTICS

The physics, biophysics and technology of photodynamic therapy

(2008) Brian C Wilson et al.   PHYSICS IN MEDICINE AND BIOLOGY