SurfPB: A GPU-Accelerated Electrostatic Calculation and Visualization Tool for Biomolecules

J Chem Inf Model. 2023 Aug 14;63(15):4490-4496. doi: 10.1021/acs.jcim.3c00745. Epub 2023 Jul 27.

Abstract

In this work, we present SurfPB as a useful tool for the study of biomolecules. It can do many typical calculations, including the molecular surface, electrostatic potential, solvation free energy, entropy, and binding free energy. Among all of the calculations, the entropy calculation is the most time-consuming one. In SurfPB, the calculation can be performed in a vacuum or implicit solvent and accelerated on GPU. The Poisson-Boltzmann equation solver is accelerated on GPU as well. Moreover, we developed a graphical user interface for SurfPB. It allows users to input the parameters and complete the whole calculation in a visual way. The calculated electrostatic potentials are shown on the molecular surface in a three-dimensional scene.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Entropy
  • Models, Molecular*
  • Solvents / chemistry
  • Static Electricity

Substances

  • Solvents