PeerMD:A P2P Molecular Dynamics Simulation Framework Based on Web Services  

作　　者：HUANG Baohua HE Lin BAO Yang LI Zhuoya LI Ruixuan 

机构地区：[1]School of Basic Medical Sciences, Huazhong University of Science and Technology, Wuhan 430030, Hubei, China [2]College of Computer Science and Technology, HuazhongUniversity of Science and Technology, Wuhan 430074, HubeiChina

出　　处：《Wuhan University Journal of Natural Sciences》2008年第4期471-474,共4页武汉大学学报（自然科学英文版）

基　　金：the National Natural Science Foundation of China(30670421,60773191).

摘　　要：PeerMD, a P2P molecular dynamics simulation frame-work based on Web services is proposed. It utilizes rich free CPU time and network bandwidth of P2P networks to provide enough resources for dynamics simulation of bio-macromolecule, and has resolved the problem that it is difficult to interoperate between heterogeneous peers in P2P environment through Web services. Structure of PeerMD is given. Function, input and output of molecular dynamics simulation Web service are defined. Processes of publishing, discovering and invoking of molecular dynamics simulation Web service based on multi-level SuperPeer are given. A protocol system of PeerMD is implemented on a basic P2P platform JXTA, and experimental simulations of tumor necrosis fact alpha （TNF-α） and two mutations of it are executed on the protocol system. Simulation results show that PeerMD can speed up molecular dynamics simulation perfectly.PeerMD, a P2P molecular dynamics simulation frame-work based on Web services is proposed. It utilizes rich free CPU time and network bandwidth of P2P networks to provide enough resources for dynamics simulation of bio-macromolecule, and has resolved the problem that it is difficult to interoperate between heterogeneous peers in P2P environment through Web services. Structure of PeerMD is given. Function, input and output of molecular dynamics simulation Web service are defined. Processes of publishing, discovering and invoking of molecular dynamics simulation Web service based on multi-level SuperPeer are given. A protocol system of PeerMD is implemented on a basic P2P platform JXTA, and experimental simulations of tumor necrosis fact alpha （TNF-α） and two mutations of it are executed on the protocol system. Simulation results show that PeerMD can speed up molecular dynamics simulation perfectly.

关 键 词：P2P Web services molecular dynamics 

分 类 号：TP393[自动化与计算机技术—计算机应用技术]