Erratum: Mixed quantum-classical dynamics of an amide-I vibrational excitation in a proteinα-helix [Phys. Rev. B82, 174308 (2010)]
نویسندگان
چکیده
منابع مشابه
Mixed quantum–classical dynamics
We present a uniÐed derivation of the mean-Ðeld (Ehrenfest) and surfacehopping approaches to mixed quantumÈclassical dynamics that elucidates the underlying approximations of the methods and their strengths and weaknesses. We then report a quantitative test of alternative mixed quantumÈclassical methods against accurate quantum mechanical calculations for a simple one-dimensional curve-crossing...
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We investigate the ability of mixed quantum-classical methods to capture the dynamics of vibrational energy relaxation. Several methods, including surface hopping, and Ehrenfest and symmetrical quasiclassical (SQC) dynamics, are benchmarked for the exactly solvable model problem of a harmonic oscillator bilinearly coupled to a bath of harmonic oscillators. Results show that, very often, one can...
متن کاملVibrational Approach to the Dynamics of an a-Helix
The dynamics of a finite a-helix have been studied in the harmonic approximation by a vibrational analysis of the atomic motions about their equilibrium positions. The system was represented by an empirical potential energy function, and all degrees of freedom (bond lengths, bond angles, and torsional angles) were allowed to vary. The complete results were compared with a more restrictive model...
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An algorithm is presented for the exact solution of the evolution of the density matrix of a mixed quantum-classical system in terms of an ensemble of surface hopping trajectories. The system comprises a quantum subsystem coupled to a classical bath whose evolution is governed by a mixed quantum-classical Liouville equation. The integral solution of the evolution equation is formulated in terms...
متن کاملEmpirical Maps For The Calculation of Amide I Vibrational Spectra of Proteins From Classical Molecular Dynamics Simulations
New sets of parameters (maps) for calculating amide I vibrational spectra for proteins through a vibrational exciton model are proposed. The maps are calculated as a function of electric field and van der Waals forces on the atoms of peptide bonds, taking into account the full interaction between peptide bonds and the surrounding environment. The maps are designed to be employed using data obta...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2011
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.84.139902