Accurate Quantum-Mechanically Derived Force-Fields through a Fragment-Based Approach: Balancing Specificity and Transferability in the Prediction of Self-Assembly in Soft Matter-Reference-Cited by-同舟云学术

Accurate Quantum-Mechanically Derived Force-Fields through a Fragment-Based Approach: Balancing Specificity and Transferability in the Prediction of Self-Assembly in Soft Matter

Published:2022-10-19 Issue:11 Volume:18 Page:6905-6919
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Greff da Silveira Leandro¹,Livotto Paolo Roberto¹,Padula Daniele²^ORCID,Vilhena J. G.³⁴^ORCID,Prampolini Giacomo⁵^ORCID

Affiliation:

1. Instituto de Química (Universidade Federal do Rio Grande do Sul), Avenida Bento Gonçalves 9500, CEP 91501-970Porto Alegre, Brazil

2. Dipartimento di Biotecnologie, Chimica e Farmacia (Università di Siena), via Aldo Moro 2, 53100Siena, SI, Italy

3. Departamento de Física Teórica de la Materia Condensada (Universidad Autónoma de Madrid), E-28049Madrid, Spain

4. Condensed Matter Physics Center (IFIMAC) (Universidad Autónoma de Madrid), E-28049Madrid, Spain

5. Istituto di Chimica dei Composti OrganoMetallici (ICCOM-CNR), Area della Ricerca, via G. Moruzzi 1, I-56124Pisa, Italy

Funder

Comunidad de Madrid

Agencia Estatal de Investigaci?n

Ministerio de Econom?a y Competitividad

Ministero dell'Universit? e della Ricerca

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00747

Reference110 articles.

1. Unidirectional rotary motion in a liquid crystalline environment: Color tuning by a molecular motor

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