TacoxDNA: A user-friendly web server for simulations of complex DNA structures, from single strands to origami

Publikation: Beitrag in Fachzeitschrift › Forschungsartikel › Beigetragen › Begutachtung

Beitragende

  • Antonio Suma - , Scuola Internazionale Superiore di Studi Avanzati (Autor:in)
  • Erik Poppleton - , Arizona State University (Autor:in)
  • Michael Matthies - , Center for Advancing Electronics Dresden (cfaed), DNA Chemistry (NFoG) (cfaed), Lebensmittelchemie (Autor:in)
  • Petr Šulc - , Arizona State University (Autor:in)
  • Flavio Romano - , Ca' Foscari University of Venice (Autor:in)
  • Ard A. Louis - , University of Oxford (Autor:in)
  • Jonathan P.K. Doye - , University of Oxford (Autor:in)
  • Cristian Micheletti - , Scuola Internazionale Superiore di Studi Avanzati (Autor:in)
  • Lorenzo Rovigatti - , Università degli Studi di Roma "La Sapienza", National Research Council of Italy (CNR) (Autor:in)

Abstract

Simulations of nucleic acids at different levels of structural details are increasingly used to complement and interpret experiments in different fields, from biophysics to medicine and materials science. However, the various structural models currently available for DNA and RNA and their accompanying suites of computational tools can be very rarely used in a synergistic fashion. The tacoxDNA webserver and standalone software package presented here are a step toward a long-sought interoperability of nucleic acids models. The webserver offers a simple interface for converting various common input formats of DNA structures and setting up molecular dynamics (MD) simulations. Users can, for instance, design DNA rings with different topologies, such as knots, with and without supercoiling, by simply providing an XYZ coordinate file of the DNA centre-line. More complex DNA geometries, as designable in the cadnano, CanDo and Tiamat tools, can also be converted to all-atom or oxDNA representations, which can then be used to run MD simulations. Though the latter are currently geared toward the native and LAMMPS oxDNA representations, the open-source package is designed to be further expandable. TacoxDNA is available at http://tacoxdna.sissa.it.

Details

OriginalspracheEnglisch
Seiten (von - bis)2586-2595
Seitenumfang10
FachzeitschriftJournal of computational chemistry
Jahrgang40
Ausgabenummer29
PublikationsstatusVeröffentlicht - 5 Nov. 2019
Peer-Review-StatusJa

Externe IDs

PubMed 31301183

Schlagworte

ASJC Scopus Sachgebiete

  • Allgemeine Chemie - cadnano, CanDo and full atom conversion to oxDNA and full atom”, Tiamat, “DNA input formats conversion”, “oxDNA webserver”, “XYZ centerline
  • Computational Mathematics - cadnano, CanDo and full atom conversion to oxDNA and full atom”, Tiamat, “DNA input formats conversion”, “oxDNA webserver”, “XYZ centerline

Schlagwörter

  • cadnano, CanDo and full atom conversion to oxDNA and full atom”, Tiamat, “DNA input formats conversion”, “oxDNA webserver”, “XYZ centerline