Cargando…

Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study

We present a detailed computational study of the UV/Vis spectra of four relevant flavonoids in aqueous solution, namely luteolin, kaempferol, quercetin, and myricetin. The absorption spectra are simulated by exploiting a fully polarizable quantum mechanical (QM)/molecular mechanics (MM) model, based...

Descripción completa

Detalles Bibliográficos
Autores principales:	Skoko, Sulejman, Ambrosetti, Matteo, Giovannini, Tommaso, Cappelli, Chiara
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2020
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7764712/ https://www.ncbi.nlm.nih.gov/pubmed/33322361 http://dx.doi.org/10.3390/molecules25245853

Ejemplares similares

Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach
por: Pagliai, Marco, et al.
Publicado: (2016)

Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts
por: Ambrosetti, Matteo, et al.
Publicado: (2021)

A QM/MM Derived Polarizable Water Model for Molecular Simulation
por: Visscher, Koen M., et al.
Publicado: (2018)

Multiple Facets of Modeling Electronic Absorption Spectra of Systems in Solution
por: Gómez, Sara, et al.
Publicado: (2022)

Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics
por: Macaluso, Veronica, et al.
Publicado: (2021)

Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation
por: Bondanza, Mattia, et al.
Publicado: (2022)

QM/MM Benchmarking of Cyanobacteriochrome Slr1393g3 Absorption Spectra
por: Wiebeler, Christian, et al.
Publicado: (2019)

Two-Photon Absorption Cross-Sections in Fluorescent Proteins Containing Non-canonical Chromophores Using Polarizable QM/MM
por: Rossano-Tapia, Maria, et al.
Publicado: (2020)

Calculation of Linear and Non-linear Electric Response Properties of Systems in Aqueous Solution: A Polarizable Quantum/Classical Approach with Quantum Repulsion Effects
por: Marrazzini, Gioia, et al.
Publicado: (2020)

Interfacing the Core-Shell or the Drude Polarizable Force Field With Car–Parrinello Molecular Dynamics for QM/MM Simulations
por: Sahoo, Sudhir K., et al.
Publicado: (2018)

Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings
por: Loco, Daniele, et al.
Publicado: (2019)

Probing Origin of Binding Difference of inhibitors to MDM2 and MDMX by Polarizable Molecular Dynamics Simulation and QM/MM-GBSA Calculation
por: Chen, Jianzhong, et al.
Publicado: (2015)

Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF(4)]
por: Vázquez-Montelongo, Erik Antonio, et al.
Publicado: (2018)

Solvation Induction of Free Energy Barriers of Decarboxylation Reactions in Aqueous Solution from Dual-Level QM/MM Simulations
por: Zhou, Shaoyuan, et al.
Publicado: (2021)

Automatized protocol and interface to simulate QM/MM time‐resolved transient absorption at TD‐DFT level with COBRAMM
por: Avagliano, Davide, et al.
Publicado: (2022)

QM/Classical Modeling of Surface Enhanced Raman Scattering Based on Atomistic Electromagnetic Models
por: Lafiosca, Piero, et al.
Publicado: (2023)

CPL Spectra of Camphor Derivatives in Solution by an Integrated QM/MD Approach
por: Del Galdo, Sara, et al.
Publicado: (2020)

Exploring the Dependence of QM/MM Calculations of Enzyme Catalysis on the Size of the QM Region
por: Jindal, Garima, et al.
Publicado: (2016)

Terahertz and infrared characteristic absorption spectra of aqueous glucose and fructose solutions
por: Song, Chao, et al.
Publicado: (2018)

NAMD goes quantum: An integrative suite for QM/MM simulations
por: Melo, Marcelo C. R., et al.
Publicado: (2018)

Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems
por: Guan, Jingcheng, et al.
Publicado: (2023)

Review on the QM/MM Methodologies and Their Application to Metalloproteins
por: Tzeliou, Christina Eleftheria, et al.
Publicado: (2022)

QM Cluster or QM/MM in Computational Enzymology: The Test Case of LigW-Decarboxylase
por: Prejanò, Mario, et al.
Publicado: (2018)

Comparative Computational Approach To Study Enzyme Reactions Using QM and QM-MM Methods
por: Yildiz, Ibrahim, et al.
Publicado: (2018)

Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman
por: Gómez, Sara, et al.
Publicado: (2022)

How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-Methyltransferase
por: Kulik, Heather J., et al.
Publicado: (2016)

Effect of the QM Size, Basis Set, and Polarization on QM/MM Interaction Energy Decomposition Analysis
por: Pérez-Barcia, Álvaro, et al.
Publicado: (2023)

Tubulin Polarizability in Aqueous Suspensions
por: Guzman-Sepulveda, Jose Rafael, et al.
Publicado: (2019)

QM/MM Molecular Dynamics Simulations Revealed Catalytic Mechanism of Urease
por: Saito, Toru, et al.
Publicado: (2022)

Nitrogen K-Edge X-ray Absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster Methods
por: Reinholdt, Peter, et al.
Publicado: (2021)

PyMM: An Open-Source Python Program for QM/MM Simulations Based on the Perturbed Matrix Method
por: Chen, Cheng Giuseppe, et al.
Publicado: (2022)

QM/MM study of the reaction mechanism of sulfite oxidase
por: Caldararu, Octav, et al.
Publicado: (2018)

On the Difference Between Additive and Subtractive QM/MM Calculations
por: Cao, Lili, et al.
Publicado: (2018)

QM/MM Calculations with deMon2k
por: Salahub, Dennis R., et al.
Publicado: (2015)

Mechanisms of Proteolytic Enzymes and Their Inhibition in QM/MM Studies
por: Elsässer, Brigitta, et al.
Publicado: (2021)

Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases
por: Yang, Yang, et al.
Publicado: (2019)

Dual QM and MM Approach for Computing Equilibrium Isotope Fractionation Factor of Organic Species in Solution
por: Liu, Meiyi, et al.
Publicado: (2018)

QM/MM simulations provide insight into the mechanism of bioluminescence triggering in ctenophore photoproteins
por: Molakarimi, Maryam, et al.
Publicado: (2017)

A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes
por: König, Gerhard, et al.
Publicado: (2018)

Representation of the QM Subsystem for Long-Range Electrostatic Interaction in Non-Periodic Ab Initio QM/MM Calculations
por: Pan, Xiaoliang, et al.
Publicado: (2018)

Cannot write session to /tmp/vufind_sessions/sess_1qi27m78t0ceqriogvqda7ru5i