SDPBS Web Server for Calculation of Electrostatics of Ionic Solvated Biomolecules

• Autorzy: Yi Jiang , Yang Xie , Jinyong Ying , Dexuan Xie , Zeyun Yu
• Języki publikacji: EN

Abstrakty

EN

The Poisson-Boltzmann equation (PBE) is one important implicit solvent continuum model for calculating electrostatics of protein in ionic solvent. We recently developed a PBE solver library, called SDPBS, that incorporates the finite element, finite difference, solution decomposition, domain decomposition, and multigrid methods. To make SDPBS more accessible to the scientific community, we present an SDPBS web server in this paper that allows clients to visualize and manipulate the molecular structure of a biomolecule, and to calculate PBE solutions in a remote and user friendly fashion. The web server is available on the website https://lsextrnprod.uwm.edu/electrostatics/.

Słowa kluczowe

EN

Poisson-Boltzmann equation; interactive visualization; finite element method; electrostatic potential; Computer graphics

• Wydawca: De Gruyter Open
• Czasopismo: Molecular Based Mathematical Biology
• Rocznik: 2015
• Tom: 3
• Numer: 1

Daty

otrzymano

2015-09-17

zaakceptowano

2015-11-19

online

2015-11-30

Twórcy

autor

Yi Jiang

• Department of Mathematical Sciences, University of Wisconsin-Milwaukee, Milwaukee,
  WI 53201-0413, USA

autor

Yang Xie

• Department of Computer Science, University of Wisconsin-Milwaukee, Milwaukee, WI 53201-0413, USA

autor

Jinyong Ying

• Department of Mathematical Sciences, University of Wisconsin-Milwaukee, Milwaukee,
  WI 53201-0413, USA

autor

Dexuan Xie

• Department of Mathematical Sciences, University of Wisconsin-Milwaukee, Milwaukee,
  WI 53201-0413, USA

autor

Zeyun Yu

• Department of Computer Science, University of Wisconsin-Milwaukee, Milwaukee, WI 53201-0413, USA

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Identyfikatory

DOI

10.1515/mlbmb-2015-0011