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

Setare Mostajabi Sarhangi, Dmitry V. Matyushov

Research output: Contribution to journalReview articlepeer-review

1 Scopus citations

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 languageEnglish (US)
Pages (from-to)26923-26928
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume25
Issue number39
DOIs
StatePublished - Oct 2 2023

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

Fingerprint

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.

Cite this