Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Electron density learning of non-covalent systems
 
research article

Electron density learning of non-covalent systems

Fabrizio, Alberto  
•
Grisafi, Andrea  
•
Meyer, Benjamin  
Show more
November 7, 2019
Chemical Science

Chemists continuously harvest the power of non-covalent interactions to control phenomena in both the micro- and macroscopic worlds. From the quantum chemical perspective, the strategies essentially rely upon an in-depth understanding of the physical origin of these interactions, the quantification of their magnitude and their visualization in real-space. The total electron density rho(r) represents the simplest yet most comprehensive piece of information available for fully characterizing bonding patterns and non-covalent interactions. The charge density of a molecule can be computed by solving the Schrodinger equation, but this approach becomes rapidly demanding if the electron density has to be evaluated for thousands of different molecules or very large chemical systems, such as peptides and proteins. Here we present a transferable and scalable machine-learning model capable of predicting the total electron density directly from the atomic coordinates. The regression model is used to access qualitative and quantitative insights beyond the underlying rho(r) in a diverse ensemble of sidechain-sidechain dimers extracted from the BioFragment database (BFDb). The transferability of the model to more complex chemical systems is demonstrated by predicting and analyzing the electron density of a collection of 8 polypeptides.

  • Files
  • Details
  • Metrics
Type
research article
DOI
10.1039/c9sc02696g
Web of Science ID

WOS:000492396300022

Author(s)
Fabrizio, Alberto  
Grisafi, Andrea  
Meyer, Benjamin  
Ceriotti, Michele  
Corminboeuf, Clemence  
Date Issued

2019-11-07

Published in
Chemical Science
Volume

10

Issue

41

Start page

9424

End page

9432

Subjects

Chemistry, Multidisciplinary

•

Chemistry

•

der-waals molecules

•

2nd-order optical-response

•

auxiliary basis-sets

•

x-ray-structure

•

interaction energies

•

data-bank

•

approximate integrals

•

population analysis

•

functional theory

•

refinement

Note

This is an open access article under the terms of the Creative Commons Attribution License

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
LCMD  
Available on Infoscience
November 13, 2019
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/162893
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés