Benchmark of a functional-group database for distributed polarizability and dipole moment in biomolecules

Author:

Ligorio Raphael F.1,Rodrigues Jose L.2,Zuev Anatoly1,Dos Santos Leonardo H. R.2ORCID,Krawczuk Anna1ORCID

Affiliation:

1. Institut für Anorganische Chemie, Universität Göttingen, Tammannstrasse 4, D-37077 Göttingen, Germany

2. Departamento de Química, Universidade Federal de Minas Gerais, Av. Pres. Antônio Carlos 6627, 31270-901 Belo Horizonte, MG, Brazil

Abstract

Application of group polarizability database towards better prediction of electric moments and electrostatic properties of biomolecules.

Funder

Fundação de Amparo à Pesquisa do Estado de Minas Gerais

Infrastruktura PL-Grid

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Cited by 2 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. Unveiling GruPol: Predicting Electric and Electrostatic Properties of Macromolecules via the Building Block Approach;The Journal of Physical Chemistry B;2024-07-08

2. Current developments and trends in quantum crystallography;Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials;2024-06-18

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