Sakhteman Amirhossein, Zare Bijan
Department of Medicinal Chemistry, School of Pharmacy, Shiraz University of Medical Sciences, Shiraz, Iran. ; Medicinal and Natural Products Chemistry Research Center, Shiraz University of Medical Sciences Shiraz, Iran.
School of Advanced Medical Sciences and Technologies, Shiraz University of Medical Sciences Shiraz, Iran.
Iran J Pharm Res. 2016 Fall;15(4):801-807.
An interactive application, Modelface, was presented for Modeller software based on windows platform. The application is able to run all steps of homology modeling including pdb to fasta generation, running clustal, model building and loop refinement. Other modules of modeler including energy calculation, energy minimization and the ability to make single point mutations in the PDB structures are also implemented inside Modelface. The API is a simple batch based application with no memory occupation and is free of charge for academic use. The application is also able to repair missing atom types in the PDB structures making it suitable for many molecular modeling studies such as docking and molecular dynamic simulation. Some successful instances of modeling studies using Modelface are also reported.
介绍了一款基于Windows平台的Modeller软件的交互式应用程序Modelface。该应用程序能够运行同源建模的所有步骤，包括从pdb生成fasta、运行Clustal、模型构建和环优化。Modeller的其他模块，如能量计算、能量最小化以及在PDB结构中进行单点突变的能力，也在Modelface中实现。该应用程序编程接口是一个简单的基于批处理的应用程序，不占用内存，学术使用免费。该应用程序还能够修复PDB结构中缺失的原子类型，使其适用于许多分子建模研究，如对接和分子动力学模拟。还报告了一些使用Modelface进行建模研究的成功实例。
