Quantum Mechanical/Molecular Mechanical (QM/MM) Car-Parrinello Simulations in Excited States

Quantum Mechanical/Molecular Mechanical (QM/MM) Car-Parrinello Simulations in Excited States

The combination of time-dependent density functional theory (TDDFT) for the description of excited states with a hybrid quantum mechanics/molecular mechanics (QM/MM) approach enables the study of photochemical processes in complex environments. Here, we present a short overview of recent a...

Disgrifiad llawn

Manylion Llyfryddiaeth
Prif Awduron:	Marc-Etienne Moret, Enrico Tapavicza, Leonardo Guidoni, Ute F. Röhrig, Marialore Sulpizi, Ivano Tavernelli, Ursula Rothlisberger
Fformat:	Erthygl
Iaith:	deu
Cyhoeddwyd:	Swiss Chemical Society 2005-07-01
Cyfres:	CHIMIA
Pynciau:	Car-parrinello first-principles molecular dynamics Excited states Photoactive proteins Qm/mm simulations Time-dependent density functional theory
Mynediad Ar-lein:	https://chimia.ch/chimia/article/view/4021

Eitemau Tebyg

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

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

Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach
gan: Sophia Johnson, et al.
Cyhoeddwyd: (2024-04-01)

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Carotenoid-Chlorophyll Interactions in a Photosynthetic Antenna Protein: A Supramolecular QM/MM Approach
gan: Matthew J. Guberman-Pfeffer, et al.
Cyhoeddwyd: (2018-10-01)

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

Interfacing the Core-Shell or the Drude Polarizable Force Field With Car–Parrinello Molecular Dynamics for QM/MM Simulations
gan: Sudhir K. Sahoo, et al.
Cyhoeddwyd: (2018-07-01)

A QM/MM–Based Computational Investigation on the Catalytic Mechanism of Saccharopine Reductase
gan: James W. Gauld, et al.
Cyhoeddwyd: (2011-10-01)

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

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

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

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

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

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

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

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

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

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

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

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

QM/MM Benchmarking of Cyanobacteriochrome Slr1393g3 Absorption Spectra
gan: Christian Wiebeler, et al.
Cyhoeddwyd: (2019-05-01)

QM/MM methods in studies of coinage metals: copper, silver, and gold interacting with biological and organic molecules
gan: O. Lopez-Acevedo, et al.
Cyhoeddwyd: (2023-12-01)

The Binding Mode of the Sonic Hedgehog Inhibitor Robotnikinin, a Combined Docking and QM/MM MD Study
gan: Manuel Hitzenberger, et al.
Cyhoeddwyd: (2017-10-01)

Adaptive QM/MM for Molecular Dynamics Simulations: 5. On the Energy-Conserved Permuted Adaptive-Partitioning Schemes
gan: Adam W. Duster, et al.
Cyhoeddwyd: (2018-08-01)

Dual QM and MM Approach for Computing Equilibrium Isotope Fractionation Factor of Organic Species in Solution
gan: Meiyi Liu, et al.
Cyhoeddwyd: (2018-10-01)