Accurate Modelling of Group Electrostatic Potential and Distributed Polarizability in Dipeptides

Angelika Jabłuszewska; Anna Krawczuk; Leonardo H R Dos Santos; Piero Macchi

doi:10.1002/cphc.202000782

Accurate Modelling of Group Electrostatic Potential and Distributed Polarizability in Dipeptides

Chemphyschem. 2020 Oct 2;21(19):2144. doi: 10.1002/cphc.202000782.

Authors

Angelika Jabłuszewska¹, Anna Krawczuk¹, Leonardo H R Dos Santos², Piero Macchi³

Affiliations

¹ Faculty of Chemistry, Jagiellonian University in Krakow, Gronostajowa 2, 30-387, Krakow, Poland.
² Departamento de Química, Universidade Federal de Minas Gerais, Av. Antônio Carlos 6627, 31270-901, Belo Horizonte MG, Brazil.
³ Department of Chemistry, Materials and Chemical Engineering, Polytechnics of Milan, Via Mancinelli 7, 20131, Milan, Italy.

PMID: 33462947
DOI: 10.1002/cphc.202000782

Abstract

The front cover artwork is provided by the groups of Dr. Anna Krawczuk (Jagiellonian University, Poland), Prof. Leonardo H. R. Dos Santos (Universidade Federal de Minas Gerais, Brazil) and Prof. Piero Macchi (Polytechnics of Milan, Italy). The image shows electrostatic potentials and distributed polarizabilities of dipeptides reconstructed from functional-group methods based on quantum theory of atoms in molecules. Read the full text of the Article at 10.1002/cphc.202000441.

MeSH terms

Dipeptides / chemistry*
Humans
Models, Molecular
Quantum Theory
Static Electricity

Substances

Dipeptides