Polarizable embedding QM/MM: the future gold standard for complex (bio)systems?-Reference-Cited by-同舟云学术

Polarizable embedding QM/MM: the future gold standard for complex (bio)systems?

Published:2020 Issue:26 Volume:22 Page:14433-14448
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Bondanza Mattia¹²³⁴^ORCID,Nottoli Michele¹²³⁴^ORCID,Cupellini Lorenzo¹²³⁴^ORCID,Lipparini Filippo¹²³⁴^ORCID,Mennucci Benedetta¹²³⁴^ORCID

Affiliation:

1. Dipartimento di Chimica e Chimica Industriale

2. Università di Pisa

3. I-56124 Pisa

4. Italy

Abstract

We provide a perspective of the induced dipole formulation of polarizable QM/MM, showing how efficient implementations will enable their application to the modeling of dynamics, spectroscopy, and reactivity in complex biosystems.

Funder

H2020 European Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP02119A

Reference199 articles.

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