Abstract

NAVAS-CONYEDO, Edisel; RAMIREZ-CAYON, Leonardo A.; GONZALES-SUAREZ, Amauris D.  and  GULIN-GONZALEZ, Jorge. Surface representation model of macromolecular structures. Rev cuba cienc informat [online]. 2021, vol.15, n.4, suppl.1, pp. 75-85.  Epub Dec 01, 2021. ISSN 2227-1899.

Some biological structures as macromolecules, proteins, and platelets have hundreds to thousands of atomic structures, where internal structures are irrelevant when evaluating the interaction between them. When evaluating the interaction between structures, the information present on their surface is sufficient, for this reason, it is important to have a model that abstracts the entire internal structure, keeping only the one present on the surface and avoiding unnecessary computations. We propose a Python module named pysurmolmesh for the construction of a representative model of the surfaces of macromolecular structures through a mesh of inter- acting particles that reflect their mechanical and chemical properties, avoiding containing information on the internal macromolecular structures.

Keywords : Surface model; Macromolecule; Python.

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