ESES: Software for Eulerian solvent excluded surface

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• 作者：Beibei Liu ; Bao Wang ; Rundong Zhao ; Yiying Tong and Guo-Wei Wei
• 刊名：Journal of Computational Chemistry
• 出版年：2017
• 出版时间：March 15, 2017
• 年：2017
• 卷：38
• 期：7
• 页码：446-466
• 全文大小：2150K
• ISSN：1096-987X

文摘

Solvent excluded surface (SES) is one of the most popular surface definitions in biophysics and molecular biology. In addition to its usage in biomolecular visualization, it has been widely used in implicit solvent models, in which SES is usually immersed in a Cartesian mesh. Therefore, it is important to construct SESs in the Eulerian representation for biophysical modeling and computation. This work describes a software package called Eulerian solvent excluded surface (ESES) for the generation of accurate SESs in Cartesian grids. ESES offers the description of the solvent and solute domains by specifying all the intersection points between the SES and the Cartesian grid lines. Additionally, the interface normal at each intersection point is evaluated. Furthermore, for a given biomolecule, the ESES software not only provides the whole surface area, but also partitions the surface area according to atomic types. Homology theory is utilized to detect topological features, such as loops and cavities, on the complex formed by the SES. The sizes of loops and cavities are measured based on persistent homology with an evolutionary partial differential equation-based filtration. ESES is extensively validated by surface visualization, electrostatic solvation free energy computation, surface area and volume calculations, and loop and cavity detection and their size estimation. We used the Amber PBSA test set in our electrostatic solvation energy, area, and volume validations. Our results are either calibrated by analytical values or compared with those from the MSMS software.