On the estimation of the molecular inaccessible volume and the molecular accessible surface of a ligand in protein–ligand systems
Konstantinos Konstantinidis, Ioannis Karakasiliοtis, Kostas Anagnostopoulos, Georgios C. Boulougouris · Molecular Systems Design & Engineering · 2021
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.