Unveiling GruPol: Predicting Electric and Electrostatic Properties of Macromolecules via the Building Block Approach-Reference-Cited by-同舟云学术

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Unveiling GruPol: Predicting Electric and Electrostatic Properties of Macromolecules via the Building Block Approach

Published:2024-07-08 Issue:33 Volume:128 Page:7954-7965
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Ligorio Raphael F.¹,Grosskopf Paul¹,Dos Santos Leonardo H. R.²^ORCID,Krawczuk Anna¹^ORCID

Affiliation:

1. Institute of Inorganic Chemistry, University of Goettingen, Tammannstrasse 4, D-37077 Göttingen, Germany

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

Funder

Infrastruktura PL-Grid

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.4c03062

Reference51 articles.

1. Inhibitors or toxins? Large library target-specific screening of fullerene-based nanoparticles for drug design purpose

2. On the role of polarizability in QSAR

3. A comparison between two polarizability parameters in chemical–biological interactions

4. Protein electrostatics: From computational and structural analysis to discovery of functional fingerprints and biotechnological design

5. Extension of the transferable aspherical pseudoatom data bank for the comparison of molecular electrostatic potentials in structure–activity studies

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