<?xml version="1.0" encoding="ISO-8859-1"?><article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<front>
<journal-meta>
<journal-id>2227-1899</journal-id>
<journal-title><![CDATA[Revista Cubana de Ciencias Informáticas]]></journal-title>
<abbrev-journal-title><![CDATA[Rev cuba cienc informat]]></abbrev-journal-title>
<issn>2227-1899</issn>
<publisher>
<publisher-name><![CDATA[Editorial Ediciones Futuro]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S2227-18992021000500075</article-id>
<title-group>
<article-title xml:lang="es"><![CDATA[Modelo de representación de superficies de estructuras macromoleculares]]></article-title>
<article-title xml:lang="en"><![CDATA[Surface representation model of macromolecular structures]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Navas-Conyedo]]></surname>
<given-names><![CDATA[Edisel]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Ramírez-Cayón]]></surname>
<given-names><![CDATA[Leonardo A.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Gonzáles-Suárez]]></surname>
<given-names><![CDATA[Amauris D.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Gulín-González]]></surname>
<given-names><![CDATA[Jorge]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad de las Ciencias Informáticas Grupo de Matemática y Física Computacionales, Facultad de Ciencias y Tecnologías Computacionales Centro de Estudio de Matemática Computacional (CEMC).]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
<country>Cuba</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Universidad de las Ciencias Informaticas Facultad de Ciencias y Tecnolog&#305;as Computacionales ]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
<country>Cuba</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>00</month>
<year>2021</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>00</month>
<year>2021</year>
</pub-date>
<volume>15</volume>
<numero>4</numero>
<fpage>75</fpage>
<lpage>85</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_arttext&amp;pid=S2227-18992021000500075&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_abstract&amp;pid=S2227-18992021000500075&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_pdf&amp;pid=S2227-18992021000500075&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="es"><p><![CDATA[RESUMEN Algunas estructuras biológicas como macromoléculas, proteínas y plaquetas tienen cientos o miles de estructuras atómicas, donde las estructuras internas son irrelevantes a la hora de evaluar la interacción entre ellas. Al evaluar la interacción entre estructuras, la información presente en su superficie es suficiente, por esta razón, es importante contar con un modelo que abstraiga toda la estructura interna, manteniendo solo la presente en la superficie y evitando cálculos innecesarios. Proponemos un módulo de Python nombrado pysurmolmesh para la construcción de un modelo representativo de las superficies de estructuras macromoleculares a través de una malla de partículas interactuantes que reflejan sus propiedades mecánicas y químicas, evitando contener información sobre las estructuras macromoleculares internas.]]></p></abstract>
<abstract abstract-type="short" xml:lang="en"><p><![CDATA[ABSTRACT 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.]]></p></abstract>
<kwd-group>
<kwd lng="es"><![CDATA[Modelo de superficie]]></kwd>
<kwd lng="es"><![CDATA[Macromoléculas]]></kwd>
<kwd lng="es"><![CDATA[Python]]></kwd>
<kwd lng="en"><![CDATA[Surface model]]></kwd>
<kwd lng="en"><![CDATA[Macromolecule]]></kwd>
<kwd lng="en"><![CDATA[Python]]></kwd>
</kwd-group>
</article-meta>
</front><back>
<ref-list>
<ref id="B1">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Prosenjit]]></surname>
<given-names><![CDATA[Bagchi]]></given-names>
</name>
<name>
<surname><![CDATA[Johnson]]></surname>
<given-names><![CDATA[Paul C.]]></given-names>
</name>
<name>
<surname><![CDATA[Aleksander]]></surname>
<given-names><![CDATA[S]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Popel. Computational fluid dynamic simulation of aggregation of deformable cells in a shear flow.]]></article-title>
<source><![CDATA[Journal of Biomechanical Engineering]]></source>
<year>2005</year>
<volume>127</volume>
<numero>7</numero>
<issue>7</issue>
<page-range>1070-80</page-range></nlm-citation>
</ref>
<ref id="B2">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Basagaoglu]]></surname>
<given-names><![CDATA[Hakan]]></given-names>
</name>
<name>
<surname><![CDATA[Succi]]></surname>
<given-names><![CDATA[Sauro]]></given-names>
</name>
<name>
<surname><![CDATA[Wyrick]]></surname>
<given-names><![CDATA[Danielle]]></given-names>
</name>
<name>
<surname><![CDATA[Blount]]></surname>
<given-names><![CDATA[Justin]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Particle shape influences settling and sorting behavior in microfluidic domains]]></article-title>
<source><![CDATA[Scientific Reports]]></source>
<year>2018</year>
<volume>8</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>8583</page-range></nlm-citation>
</ref>
<ref id="B3">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Boinepalli]]></surname>
<given-names><![CDATA[Sharada]]></given-names>
</name>
<name>
<surname><![CDATA[Attard]]></surname>
<given-names><![CDATA[Phil]]></given-names>
</name>
</person-group>
<source><![CDATA[Grand canonical molecular dynamics]]></source>
<year>2003</year>
<volume>119</volume>
<page-range>12769-75</page-range><publisher-name><![CDATA[J. Chem. Phys]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B4">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Chinnaraj]]></surname>
<given-names><![CDATA[M]]></given-names>
</name>
<name>
<surname><![CDATA[Chen]]></surname>
<given-names><![CDATA[Z]]></given-names>
</name>
<name>
<surname><![CDATA[Pelc]]></surname>
<given-names><![CDATA[L. A]]></given-names>
</name>
<name>
<surname><![CDATA[Grese]]></surname>
<given-names><![CDATA[Z]]></given-names>
</name>
<name>
<surname><![CDATA[Bystranowska]]></surname>
<given-names><![CDATA[D]]></given-names>
</name>
<name>
<surname><![CDATA[Cera]]></surname>
<given-names><![CDATA[E.Di]]></given-names>
</name>
<name>
<surname><![CDATA[Pozzi]]></surname>
<given-names><![CDATA[N]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Structure of proth- rombin in the closed form reveals new details on the mechanism of activation]]></article-title>
<source><![CDATA[SCI REP]]></source>
<year>2018</year>
<volume>8</volume>
<numero>2945</numero>
<issue>2945</issue>
</nlm-citation>
</ref>
<ref id="B5">
<nlm-citation citation-type="">
<collab>Python Software Foundation</collab>
<source><![CDATA[Python 3.8.10. Electronic Manual]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B6">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Fuhrmans]]></surname>
<given-names><![CDATA[Marc]]></given-names>
</name>
<name>
<surname><![CDATA[Mu¨ller]]></surname>
<given-names><![CDATA[Marcus]]></given-names>
</name>
</person-group>
<source><![CDATA[Mechanisms of vesicle spreading on surfaces: coarse-grained simula- tions]]></source>
<year>2013</year>
<volume>29</volume>
<page-range>4335-49</page-range><publisher-name><![CDATA[Langmuir]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B7">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Galassi]]></surname>
<given-names><![CDATA[Mark]]></given-names>
</name>
<name>
<surname><![CDATA[Davies]]></surname>
<given-names><![CDATA[Jim]]></given-names>
</name>
<name>
<surname><![CDATA[Theiler]]></surname>
<given-names><![CDATA[James]]></given-names>
</name>
<name>
<surname><![CDATA[Gough]]></surname>
<given-names><![CDATA[Brian]]></given-names>
</name>
<name>
<surname><![CDATA[Jungman]]></surname>
<given-names><![CDATA[Gerard]]></given-names>
</name>
<name>
<surname><![CDATA[Booth]]></surname>
<given-names><![CDATA[Michael]]></given-names>
</name>
<name>
<surname><![CDATA[Rossi]]></surname>
<given-names><![CDATA[Fabrice]]></given-names>
</name>
</person-group>
<source><![CDATA[Gnu Scientific Library: Reference Manual]]></source>
<year>2011</year>
<publisher-name><![CDATA[Network Theory Ltd.]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B8">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Grubmu¨ller]]></surname>
<given-names><![CDATA[H]]></given-names>
</name>
<name>
<surname><![CDATA[Heller]]></surname>
<given-names><![CDATA[H]]></given-names>
</name>
<name>
<surname><![CDATA[Windemuth]]></surname>
<given-names><![CDATA[A]]></given-names>
</name>
<name>
<surname><![CDATA[Schulten]]></surname>
<given-names><![CDATA[K]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Generalized verlet algorithm for efficient mole- cular dynamics simulations with long-range interactions.]]></article-title>
<source><![CDATA[Molecular Simulation]]></source>
<year>1991</year>
<volume>6</volume>
<numero>1-3</numero>
<issue>1-3</issue>
<page-range>121-42</page-range></nlm-citation>
</ref>
<ref id="B9">
<nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Kreuziger]]></surname>
<given-names><![CDATA[Lisa Baumann]]></given-names>
</name>
<name>
<surname><![CDATA[Lee]]></surname>
<given-names><![CDATA[Agnes]]></given-names>
</name>
<name>
<surname><![CDATA[Cuker]]></surname>
<given-names><![CDATA[Adam]]></given-names>
</name>
<name>
<surname><![CDATA[Garcia]]></surname>
<given-names><![CDATA[David]]></given-names>
</name>
<name>
<surname><![CDATA[Cushman]]></surname>
<given-names><![CDATA[Mary]]></given-names>
</name>
<name>
<surname><![CDATA[DeSancho]]></surname>
<given-names><![CDATA[Maria]]></given-names>
</name>
<name>
<surname><![CDATA[Connors]]></surname>
<given-names><![CDATA[Jean M]]></given-names>
</name>
</person-group>
<source><![CDATA[Covid-19 and vte/anticoagulation: Frequently asked questions]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B10">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Denholm Lambert]]></surname>
<given-names><![CDATA[John]]></given-names>
</name>
</person-group>
<source><![CDATA[Numerical Methods for Ordinary Differential Systems.]]></source>
<year>1991</year>
<publisher-name><![CDATA[John Wiley and Sons, Chi- chester]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B11">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Mikolajek]]></surname>
<given-names><![CDATA[Halina]]></given-names>
</name>
<name>
<surname><![CDATA[Kolstoe]]></surname>
<given-names><![CDATA[Simon E]]></given-names>
</name>
<name>
<surname><![CDATA[Pye]]></surname>
<given-names><![CDATA[Valerie E]]></given-names>
</name>
<name>
<surname><![CDATA[Mangione]]></surname>
<given-names><![CDATA[Palma]]></given-names>
</name>
<name>
<surname><![CDATA[Pepys]]></surname>
<given-names><![CDATA[Mark B]]></given-names>
</name>
<name>
<surname><![CDATA[Wood]]></surname>
<given-names><![CDATA[Stephen P]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Structural basis of ligand specificity in the human pentraxins, c-reactive protein and serum amyloid p com- ponent]]></article-title>
<source><![CDATA[Journal of Molecular Recognition]]></source>
<year>2011</year>
<volume>24</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>371-7</page-range></nlm-citation>
</ref>
<ref id="B12">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Panyang]]></surname>
<given-names><![CDATA[Xu]]></given-names>
</name>
<name>
<surname><![CDATA[Zhou]]></surname>
<given-names><![CDATA[Qi]]></given-names>
</name>
<name>
<surname><![CDATA[Jiancheng]]></surname>
<given-names><![CDATA[Xu]]></given-names>
</name>
</person-group>
<source><![CDATA[Mechanism of thrombocytopenia in covid-19 patients.]]></source>
<year>2020</year>
<publisher-name><![CDATA[Annals of Hematology]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B13">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Persson]]></surname>
<given-names><![CDATA[P.-O]]></given-names>
</name>
<name>
<surname><![CDATA[Strang]]></surname>
<given-names><![CDATA[G]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[A simple mesh generator in matlab]]></article-title>
<source><![CDATA[SIAM Review,]]></source>
<year>2004</year>
<volume>46</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>329-45</page-range></nlm-citation>
</ref>
<ref id="B14">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Press]]></surname>
<given-names><![CDATA[W. H]]></given-names>
</name>
<name>
<surname><![CDATA[Teukolsky]]></surname>
<given-names><![CDATA[S. A]]></given-names>
</name>
<name>
<surname><![CDATA[Vetterling]]></surname>
<given-names><![CDATA[W. T]]></given-names>
</name>
<name>
<surname><![CDATA[Flannery]]></surname>
<given-names><![CDATA[B. P]]></given-names>
</name>
</person-group>
<source><![CDATA[Numerical recipes in C++. The art of scientific computing]]></source>
<year>2007</year>
<publisher-loc><![CDATA[Cambridge ]]></publisher-loc>
<publisher-name><![CDATA[University Press,]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B15">
<nlm-citation citation-type="">
<collab>LAMMPS Users Manual</collab>
<source><![CDATA[Sandia National Laboratories]]></source>
<year>2021</year>
</nlm-citation>
</ref>
<ref id="B16">
<nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Varoquaux]]></surname>
<given-names><![CDATA[Gae¨l]]></given-names>
</name>
<name>
<surname><![CDATA[Gouillart]]></surname>
<given-names><![CDATA[Emmanuelle]]></given-names>
</name>
<name>
<surname><![CDATA[Vahtras]]></surname>
<given-names><![CDATA[Olaf]]></given-names>
</name>
<name>
<surname><![CDATA[Buyl]]></surname>
<given-names><![CDATA[Pierre de]]></given-names>
</name>
</person-group>
<source><![CDATA[Scipy Lecture Notes]]></source>
<year>2021</year>
</nlm-citation>
</ref>
<ref id="B17">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Bu]]></surname>
<given-names><![CDATA[So¨ren von]]></given-names>
</name>
<name>
<surname><![CDATA[Siggel]]></surname>
<given-names><![CDATA[Marc]]></given-names>
</name>
<name>
<surname><![CDATA[Linke]]></surname>
<given-names><![CDATA[Max]]></given-names>
</name>
<name>
<surname><![CDATA[Hummer]]></surname>
<given-names><![CDATA[Gerhard]]></given-names>
</name>
</person-group>
<source><![CDATA[Dynamic cluster formation determines viscosity and diffusion in dense protein solutions]]></source>
<year>2019</year>
<volume>116</volume>
<numero>20</numero>
<issue>20</issue>
<page-range>9843-52</page-range><publisher-name><![CDATA[Proceedings of the National Academy of Sciences]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B18">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Zhang]]></surname>
<given-names><![CDATA[Na]]></given-names>
</name>
<name>
<surname><![CDATA[Zhang]]></surname>
<given-names><![CDATA[Peng]]></given-names>
</name>
<name>
<surname><![CDATA[Kang]]></surname>
<given-names><![CDATA[Wei]]></given-names>
</name>
<name>
<surname><![CDATA[Bluestein]]></surname>
<given-names><![CDATA[Danny]]></given-names>
</name>
<name>
<surname><![CDATA[Deng]]></surname>
<given-names><![CDATA[Yuefan]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Parameterizing the morse potential for coarse-grained modeling of blood plasma.]]></article-title>
<source><![CDATA[Journal of Computational Physics]]></source>
<year>2014</year>
</nlm-citation>
</ref>
</ref-list>
</back>
</article>
