Analytical Model of Electron Density and Its Machine Learning Inference-Reference-Cited by-同舟云学术

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Analytical Model of Electron Density and Its Machine Learning Inference

Published:2020-08-04 Issue:8 Volume:60 Page:3831-3842
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Cuevas-Zuviría Bruno¹,Pacios Luis F.¹²^ORCID

Affiliation:

1. Centro de Biotecnologı́a y Genómica de Plantas (CBGP, UPM-INIA), Instituto Nacional de Investigación y Tecnologı́a Agraria y Alimentaria (INIA), Universidad Politécnica de Madrid (UPM), Campus de Montegancedo-UPM, Pozuelo de Alarcón, 28223 Madrid, Spain

2. Departamento de Biotecnologı́a-Biologı́a Vegetal, Escuela Técnica Superior de Ingenierı́a Agraria, Alimentaria y de Biosistemas (ETSIAAB), Universidad Politécnica de Madrid (UPM), 28040 Madrid, Spain

Funder

Universidad Polit?cnica de Madrid

Ministerio de Ciencia e Innovaci?n

Banco Santander

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.0c00197

Reference72 articles.

1. Holy Grails for Computational Organic Chemistry and Biochemistry

2. Computational strategies for the design of new enzymatic functions

3. Frontiers in Computational Chemistry for Drug Discovery

4. Computer simulation of protein folding

5. Computational Ligand Descriptors for Catalyst Design

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1. Modulating ion-binding at macromolecular interfaces during (bio)mineralization: A snapshot review for calcium carbonate and calcium phosphate systems;MRS Advances;2024-05-08

2. Electron density-based GPT for optimization and suggestion of host–guest binders;Nature Computational Science;2024-03-08

3. Predicting the solubility of gases, vapors, and supercritical fluids in amorphous polymers from electron density using convolutional neural networks;Polymer Chemistry;2024

4. Exploring protein–ligand binding affinity prediction with electron density-based geometric deep learning;RSC Advances;2024

5. A deep learning framework to emulate density functional theory;npj Computational Materials;2023-08-29

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