CAREER: Public Service System for Automated Protein Structure Predictions

堪萨斯大学研究中心获得了NSF教师早期职业发展(CALEAR)计划的资助，用于开发基于I-TASSER方法的自动和可靠的蛋白质结构预测的公共服务系统。近年来，CASP实验在蛋白质三维结构预测方面取得了重大进展。通过比较建模、线性化和从头计算建模技术的组合，最先进的方法可以预测中到高分辨率的结构。高分辨率模型可用于细胞内分子生化功能的分析和虚拟配体的筛选。通过将I-tasser结构组装方法与元服务器线程技术相结合，进一步完善了算法。作为对全长i-tasser建模的补充，将开发一个本地安装的元线程服务器(LOMETS)，用于生成多线程对齐和空间约束。这些改进将显著提高服务系统为社区服务的能力，并有助于提高服务器系统所基于的核心算法的质量。该奖项的教育活动包括开发四门结构生物信息学课程，作为KU生物信息学计划的一部分。该项目还将开发蛋白质序列-结构-功能原理的宣传材料，并参加旨在招募KU代表人数不足的学生的年度多元文化路演。

The University of Kansas Center for Research Inc. is awarded a grant by the NSF Faculty Early Career Development (CAREER) Program to develop a public service system for automated and reliable protein structure prediction based on the I-TASSER method. Recent years' CASP experiments have seen significant progress on protein 3D structure prediction. Medium to high-resolution structures can be predicted by the state-of-the-art methodologies through the combination of comparative modeling, threading and ab initio modeling techniques. The high-resolution models can be used for the analysis of biochemical function of the molecules in cells and for virtual ligand screening. The algorithms will be further improved by combining the I-TASSER structure assemble method with the meta-server threading techniques. As a complement to the full-length I-TASSER modeling, a locally installed meta-threading server (LOMETS) will be developed for the generation of multiple threading alignments and spatial restraints. The improvements will significantly increase the capacity of the service system to serve for the community, and help improve the quality of the core algorithms which the server systems are based on. The educational activities of the award involve development of four courses in structural bioinformatics as part of a bioinformatics program at KU. The project will also develop outreach materials in protein sequence-structure-function principles and participate in an annual multicultural roadshow designed to recruit underrepresented students to KU.