Electronic Absorption Spectra from MM and ab initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein
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How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-MethyltransferaseAn extensible interface for QM/MM molecular dynamics simulations with AMBER.Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site.Linear-scaling self-consistent field calculations based on divide-and-conquer method using resolution-of-identity approximation on graphical processing units.Quantum supercharger library: hyper-parallel integral derivatives algorithms for ab initio QM/MM dynamics.Application of a BOSS-Gaussian interface for QM/MM simulations of Henry and methyl transfer reactionsThe cloud and other new computational methods to improve molecular modelling.Conversion of light-energy into molecular strain in the photocycle of the photoactive yellow protein.Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals.Molecular modelling of the pH influence in the geometry and the absorbance spectrum of near-infrared TagRFP675 fluorescent protein.Near UV-Visible electronic absorption originating from charged amino acids in a monomeric protein.A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units.Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red.Counterintuitive electron localisation from density-functional theory with polarisable solvent models.Disaggregation-induced fluorescence enhancement of NIAD-4 for the optical imaging of amyloid-β fibrils.Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution.Chromophore interactions leading to different absorption spectra in mNeptune1 and mCardinal red fluorescent proteins.Theoretical Computer-Aided Mutagenic Study on the Triple Green Fluorescent Protein Mutant S65T/H148D/Y145F.Analysis of computational models for an accurate study of electronic excitations in GFP.Quantum mechanical/molecular mechanical/continuum style solvation model: time-dependent density functional theory.A comprehensive study of isomerization and protonation reactions in the photocycle of the photoactive yellow protein.Challenges in Simulating Light-Induced Processes in DNA
P2860
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P2860
Electronic Absorption Spectra from MM and ab initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
2012年论文
@zh
2012年论文
@zh-cn
name
Electronic Absorption Spectra ...... of Photoactive Yellow Protein
@ast
Electronic Absorption Spectra ...... of Photoactive Yellow Protein
@en
type
label
Electronic Absorption Spectra ...... of Photoactive Yellow Protein
@ast
Electronic Absorption Spectra ...... of Photoactive Yellow Protein
@en
prefLabel
Electronic Absorption Spectra ...... of Photoactive Yellow Protein
@ast
Electronic Absorption Spectra ...... of Photoactive Yellow Protein
@en
P2093
P2860
P356
P1476
Electronic Absorption Spectra ...... of Photoactive Yellow Protein
@en
P2093
Andreas W Götz
Christine M Isborn
Matthew A Clark
Ross C Walker
Todd J Martínez
P2860
P304
P356
10.1021/CT3006826
P577
2012-10-06T00:00:00Z