Abstract
Polarizability is a fundamental property of all molecular systems describing the deformation of the molecular electronic density in response to an applied electric field. The question of whether polarizability of the active site needs to be included in theories of enzymatic activity remains open. Hybrid quantum mechanical/molecular mechanical calculations are hampered by difficulties faced by many quantum-chemistry algorithms to provide sufficiently accurate estimates of the anisotropic second-rank tensor of molecular polarizability. In this Comment, we provide general theoretical arguments for the values of polarizability of the quantum region or a molecule which have to be reproduced by electronic structure calculations.
Original language | English (US) |
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Pages (from-to) | 26923-26928 |
Number of pages | 6 |
Journal | Physical Chemistry Chemical Physics |
Volume | 25 |
Issue number | 39 |
DOIs | |
State | Published - Oct 2 2023 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry
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Dive into the research topics of 'Comment on “Applicability of perturbed matrix method for charge transfer studies at bio/metallic interfaces: a case of azurin” by O. Kontkanen, D. Biriukov and Z. Futera, Phys. Chem. Chem. Phys., 2023, 25, 12479'. Together they form a unique fingerprint.Press/Media
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Researchers from Arizona State University Describe Findings in Metalloproteins (Comment On "applicability of Perturbed Matrix Method for Charge Transfer Studies At Bio/metallic Interfaces: a Case of Azurin.")
11/2/23
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