Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings-Reference-Cited by-同舟云学术

Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings

Published:2019 Issue:30 Volume:10 Page:7200-7211
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Loco Daniele¹²³⁴⁵^ORCID,Lagardère Louis¹²⁶⁴⁵,Cisneros Gérardo A.⁷⁸⁹^ORCID,Scalmani Giovanni¹⁰¹¹⁹,Frisch Michael¹⁰¹¹⁹,Lipparini Filippo¹²¹³¹⁴¹⁵^ORCID,Mennucci Benedetta¹²¹³¹⁴¹⁵^ORCID,Piquemal Jean-Philip¹²³⁴⁵^ORCID

Affiliation:

1. Sorbonne Université

2. CNRS

3. Laboratoire de Chimie Théorique, LCT

4. Paris

5. France

6. Institut Parisien de Chimie Physique et Théorique, IP2CT

7. University of North Texas

8. Department of Chemistry

9. USA

10. Gaussian, Inc.

11. Wallingford

12. Univerisita di Pisa

13. Dipartimento di Chimica e ChimicaIndustriale

14. Pisa

15. Italy

Abstract

Hybrid DFT(Gaussian)/AMOEBA(Tinker/Tinker-HP) polarizable molecular dynamics including the QM/MM mutual polarization on large complex systems. Example of the thiazole orange dye buried in a DNA double helix, embedded in a sphere of water (16 500 atoms).

Funder

Agence Nationale de la Recherche

H2020 European Research Council

National Institutes of Health

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2019/SC/C9SC01745C

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1. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme