Gabdoulline Razif R, Wade Rebecca C, Walther Dirk
European Media Laboratory (EML), Schloss-Wolfsbrunnenweg 33, D-69118, Heidelberg, Germany.
Nucleic Acids Res. 2003 Jul 1;31(13):3349-51. doi: 10.1093/nar/gkg588.
We describe the current status of the Java molecular graphics tool, MolSurfer. MolSurfer has been designed to assist the analysis of the structures and physico-chemical properties of macromolecular interfaces. MolSurfer provides a coupled display of two-dimensional (2D) maps of the interfaces generated with the ADS software and a three-dimensional (3D) view of the macromolecular structure in the Java PDB viewer, WebMol. The interfaces are analytically defined and properties such as electrostatic potential or hydrophobicity are projected on to them. MolSurfer has been applied previously to analyze a set of 39 protein-protein complexes, with structures available from the Protein Data Bank (PDB). A new application, described here, is the visualization of 75 interfaces in structures of protein-DNA and protein-RNA complexes. Another new feature is that the MolSurfer web server is now able to compute and map Poisson-Boltzmann electrostatic potentials of macromolecules onto interfaces. The MolSurfer web server is available at http://projects.villa-bosch.de/mcm/software/molsurfer.
我们描述了Java分子图形工具MolSurfer的当前状态。MolSurfer旨在辅助分析大分子界面的结构和物理化学性质。MolSurfer在Java PDB查看器WebMol中提供了用ADS软件生成的界面二维（2D）图谱与大分子结构三维（3D）视图的联合显示。这些界面经过分析定义，诸如静电势或疏水性等性质被投影到界面上。MolSurfer先前已应用于分析一组39个蛋白质 - 蛋白质复合物，其结构可从蛋白质数据库（PDB）获取。本文所述的一个新应用是对蛋白质 - DNA和蛋白质 - RNA复合物结构中的75个界面进行可视化。另一个新特性是MolSurfer网络服务器现在能够计算大分子的泊松 - 玻尔兹曼静电势并将其映射到界面上。MolSurfer网络服务器可通过http://projects.villa-bosch.de/mcm/software/molsurfer访问。
