Carotenoid-Chlorophyll Interactions in a Photosynthetic Antenna Protein: A Supramolecular QM/MM Approach

Carotenoid-Chlorophyll Interactions in a Photosynthetic Antenna Protein: A Supramolecular QM/MM Approach

Multichromophoric interactions control the initial events of energy capture and transfer in the light harvesting peridinin-chlorophyll a protein (PCP) from marine algae dinoflagellates. Due to the van der Waals association of the carotenoid peridinin (Per) with chlorophyll a in a unique 4:1 stoichio...

Full description

Bibliographic Details
Main Authors:	Matthew J. Guberman-Pfeffer, José A. Gascón
Format:	Article
Language:	English
Published:	MDPI AG 2018-10-01
Series:	Molecules
Subjects:	supramolecular QM/MM PCP peridinin chlorophyll a light harvesting
Online Access:	http://www.mdpi.com/1420-3049/23/10/2589

Similar Items

The Energy Transfer Yield between Carotenoids and Chlorophylls in Peridinin Chlorophyll <i>a</i> Protein Is Robust against Mutations
by: Francesco Tumbarello, et al.
Published: (2022-05-01)

Spectral Features of Canthaxanthin in HCP2. A QM/MM Approach
by: Kevin Clark, et al.
Published: (2021-04-01)

On the Difference Between Additive and Subtractive QM/MM Calculations
by: Lili Cao, et al.
Published: (2018-04-01)

QM Cluster or QM/MM in Computational Enzymology: The Test Case of LigW-Decarboxylase
by: Mario Prejanò, et al.
Published: (2018-06-01)

Mechanisms of Proteolytic Enzymes and Their Inhibition in QM/MM Studies
by: Brigitta Elsässer, et al.
Published: (2021-03-01)

Representation of the QM Subsystem for Long-Range Electrostatic Interaction in Non-Periodic Ab Initio QM/MM Calculations
by: Xiaoliang Pan, et al.
Published: (2018-09-01)

Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study
by: Sulejman Skoko, et al.
Published: (2020-12-01)

Characterisation and Bioactivity Analysis of Peridinin-Chlorophyll <i>a</i>-Protein (PCP) Isolated from <i>Symbiodinium tridacnidorum</i> CS-73
by: Kanoknate M. Supasri, et al.
Published: (2021-12-01)

Unraveling Binding Mechanism and Stability of Urease Inhibitors: A QM/MM MD Study
by: Shunya Suenaga, et al.
Published: (2023-03-01)

Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review
by: Aurélien de la Lande, et al.
Published: (2019-04-01)

QM/MM Studies of Contemporary and Novel Membrane Raft Fluorescent Probes
by: Hannah L. Blake, et al.
Published: (2014-07-01)

A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes
by: Gerhard König, et al.
Published: (2018-10-01)

Review on the QM/MM Methodologies and Their Application to Metalloproteins
by: Christina Eleftheria Tzeliou, et al.
Published: (2022-04-01)

Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code
by: Juan P. Marcolongo, et al.
Published: (2018-03-01)

Molecule dynamics and combined QM/MM study on one-carbon unit transfer reaction catalyzed by GAR transformylase
by: Qiao Qing-An, et al.
Published: (2005-12-01)

Mechanism of Chiral-Selective Aminoacylation of an RNA Minihelix Explored by QM/MM Free-Energy Simulations
by: Tadashi Ando, et al.
Published: (2023-03-01)

QM/MM Modeling of the Flavin Functionalization in the RutA Monooxygenase
by: Bella Grigorenko, et al.
Published: (2023-03-01)

On the Permeation of Polychlorinated Dibenzodioxins and Dibenzofurans through Lipid Membranes: Classical MD and Hybrid QM/MM-EDA Analysis
by: Raúl Alvarado, et al.
Published: (2022-12-01)

QM/MM Investigation of the Role of a Second Coordination Shell Arginine in [NiFe]-Hydrogenases
by: Andrés M. Escorcia, et al.
Published: (2018-05-01)

A QM/MM Study on the Initiation Reaction of Firefly Bioluminescence—Enzymatic Oxidation of Luciferin
by: Mohan Yu, et al.
Published: (2021-07-01)

Mechanism of Guanosine Triphosphate Hydrolysis by the Visual Proteins Arl3-RP2: Free Energy Reaction Profiles Computed with Ab Initio Type QM/MM Potentials
by: Maria G. Khrenova, et al.
Published: (2021-06-01)

QM/MM Study of a Nucleophilic Substitution Reaction Catalyzed by Uridine Phosphorylase from <i>Vibrio cholerae</i>
by: Alexander A. Lashkov, et al.
Published: (2023-05-01)

Structure and Dynamics of Zr<sup>4+</sup> in Aqueous Solution: An Ab Initio QM/MM Molecular Dynamics Study
by: Suwardi Suwardi, et al.
Published: (2015-07-01)

Comparing Hydrolysis and Transglycosylation Reactions Catalyzed by Thermus thermophilus β-Glycosidase. A Combined MD and QM/MM Study
by: Sonia Romero-Téllez, et al.
Published: (2019-04-01)

Unraveling the role of thermal fluctuations on the exciton structure of the cryptophyte PC612 and PC645 photosynthetic antenna complexes
by: Beste Ozaydin, et al.
Published: (2023-09-01)

Do Better Quality Embedding Potentials Accelerate the Convergence of QM/MM Models? The Case of Solvated Acid Clusters
by: Junming Ho, et al.
Published: (2018-09-01)

Hybrid QM/MM study on the deglycosylation step of chitin hydrolysis catalysed by chitinase B from Serratia marcescens
by: Vannajan S. Lee
Published: (2011-02-01)

Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and Poly-Nuclear Transition Metal Systems
by: Colin K. Kitakawa, et al.
Published: (2019-02-01)

Modeling Chemical Reactions by QM/MM Calculations: The Case of the Tautomerization in Fireflies Bioluminescent Systems
by: Romain Berraud-Pache, et al.
Published: (2018-04-01)

Binding mechanism of naringenin with monoamine oxidase – B enzyme: QM/MM and molecular dynamics perspective
by: Hunday Govindasamy, et al.
Published: (2021-04-01)

Docking and MM study of non-structural protein (NS5) of Japanese Encephalitis Virus (JEV) with some derivatives of adenosyl
by: Rakesh Kumar Tiwari, et al.
Published: (2023-11-01)

Impact of the T296S mutation in P450 GcoA for aryl-O-demethylation: a QM/MM study
by: Sonia F. G. Santos, et al.
Published: (2024-01-01)

In silico approach to design new cyclooxygenase-2 (COX-2) inhibitors based on MM/QM and ADMET analysis
by: Ashutosh Kharwar, et al.
Published: (2024-06-01)

Role of Non-Covalent Interactions in Carbonic Anhydrase I—Topiramate Complex Based on QM/MM Approach
by: Kamil Wojtkowiak, et al.
Published: (2023-03-01)

Covalent Inhibition of the <i>Human</i> 20S Proteasome with Homobelactosin C Inquired by QM/MM Studies
by: Natalia Serrano-Aparicio, et al.
Published: (2022-04-01)

Hybrid QM/MM Car-Parrinello Simulations of Catalytic and Enzymatic Reactions
by: Maria Carola Colombo, et al.
Published: (2002-01-01)

Two-Photon Absorption Cross-Sections in Fluorescent Proteins Containing Non-canonical Chromophores Using Polarizable QM/MM
by: Maria Rossano-Tapia, et al.
Published: (2020-06-01)

Solvation Effects on the Thermal Helix Inversion of Molecular Motors from QM/MM Calculations
by: Jin Wen, et al.
Published: (2022-03-01)

QM/MM Molecular Dynamics Investigation of the Binding of Organic Phosphates to the 100 Diaspore Surface
by: Prasanth B. Ganta, et al.
Published: (2020-06-01)

QM/MM Molecular Dynamics Studies of Metal Binding Proteins
by: Pietro Vidossich, et al.
Published: (2014-07-01)