On the estimation of the molecular inaccessible volume and the molecular accessible surface of a ligand in protein

On the estimation of the molecular inaccessible volume and the molecular accessible surface of a ligand in protein–ligand systems

Published:2021 Issue:11 Volume:6 Page:946-963
ISSN:2058-9689
Container-title:Molecular Systems Design & Engineering
language:en
Short-container-title:Mol. Syst. Des. Eng.

Author:

Konstantinidis Konstantinos¹^ORCID,Karakasiliotis Ioannis¹,Anagnostopoulos Kostas²,Boulougouris Georgios C.³^ORCID

Affiliation:

1. Laboratory of Biology, Department of Medicine, Democritus University of Thrace, Alexandroupolis, Greece

2. Laboratory of Biochemistry, Department of Medicine, Democritus University of Thrace, Alexandroupolis, Greece

3. Laboratory of Computational Physical Chemistry, Department of Molecular Biology and Genetics, Democritus University of Thrace, Alexandroupolis, Greece

Abstract

Extending the notion of the solvent accessible surface area, we propose the notions of molecular accessible surface area and molecular inaccessible volume, based on the locus of points where a polyatomic molecule can be placed without overlapping.

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,Industrial and Manufacturing Engineering,Process Chemistry and Technology,Energy Engineering and Power Technology,Biomedical Engineering,Chemical Engineering (miscellaneous),Chemistry (miscellaneous)

Link

http://pubs.rsc.org/en/content/articlepdf/2021/ME/D1ME00053E

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