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Research and Design of Virtual Research Environment for e-Chemistry

Author: YueDongMei
Tutor: ZhangRuiSheng
School: Lanzhou University
Course: Applied Computer Technology
Keywords: Virtual Research Environment Computational Chemistry Work together
CLC: TP391.9
Type: Master's thesis
Year: 2010
Downloads: 34
Quote: 0
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Abstract


With the development of modern science and technology , the increasing complexity of the research problem , a single scientist or even a single laboratory is often difficult to provide all the human and material resources required to complete a complex research projects . At the same time , researchers in various disciplines hope that research activities can be completed online . The virtual environment based on the UK e-Science program , through the integration of network resources , online tools for researchers to form a virtual team to provide support for collaborative work and research . This article aims to discuss how to provide a dedicated virtual research environment for researchers in the field of computational chemistry . This paper first discusses the main content of the computational chemistry and basic scientific research process , including molecular design , modeling , simulation , structural optimization, the nature of computing, information resources and collaborative exchange between researchers activities . Then analyzed the the the famous virtual research environment project construction content and provide high-performance computing , collaborative work tools , the use of web2.0 , portal construction . Then put forward to building support virtual research environment for computational chemistry to solve key issues and find solutions , and the final realization of the prototype system of the virtual research environment . Chemical research activities of the prototype system is calculated from the following aspects : the use of web2.0 technology to obtain information from the network resources , so as to identify potential partners , and to promote the formation of a virtual research team ; provides 2D, 3D in the form view , design , edit molecular structure as well as the exchange of these special tools to support collaborative work between virtual team members : providing grid services to support high - performance computing access the the calculation link in the research process . In addition , in order to ensure the scalability of the system , the prototype system uses an open architecture , and shared editor rapid integration framework , in order to integrate more oriented field of research services specialty tools .

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CLC: > Industrial Technology > Automation technology,computer technology > Computing technology,computer technology > Computer applications > Information processing (information processing) > Computer simulation
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