查看“Mopac@home”的源代码

{{Infobox Project
| name =mopac@home
| logo =
| screenshot =无屏保图形
| caption =
| developer =
| released =2006年3月20日
| operating system =[[Image:Windows.png]]
| platform =[[BOINC]]
| program info =
| work unit info =
| status =运行中/开放注册
| genre =
| optimization =无
| website =http://mopac.cadaster.eu/
}}

'''mopac@home''' is a research project that uses Internet-connected computers to do research in quantum chemistry. You can participate by downloading and running a free program on your computer.

mopac@home is based at [http://helmholtz-muenchen.de/ HelmholtzZentrum Muenchen]

*[http://cadaster.eu/ Homepage of the CADASTER project]

*[http://cadaster.eu/mopac/aboutus.html People involved in this project]


{{JoinBoincProject
|Project=mopac@home
|URL=http://mopac.cadaster.eu/
}}

==What is the use of mopac@home ?==

The [http://cadaster.eu/ CADASTER] project is an FP7-funded project by the EU that aims to provide a Decision Support System (DSS) to asses the hazard and risk for chemicals belonging to four compound classes. Therefore [http://en.wikipedia.org/wiki/Quantitative_structure-activity_relationship QSAR] models will be developed and validated, as the basic philosophy behind this project is minimizing animal testing, costs, and time. These models need a solid base, which is primarily founded by the knowledge of reliable structures for chemical compounds. The semiempirical quantum chemistry program [http://openmopac.net/ MOPAC] can, aside from several other important chemical qualities, provide such structures.

==Why should you join mopac@home ???==

*Environment protection
The basic task of the [http://cadaster.eu/ CADASTER] project is to protect the environment. Every single computed molecule can decisively contribute to improve the quality of models that asses the risk of a chemical compound to your ecosystem.

*Animal protection
The usual technique for assesment of hazard and risk, is animal experiments. Contrary to that, our scientific work aims to avoid these experiments. The data collected by '''mopac@home''' should enable [http://en.wikipedia.org/wiki/Quantitative_structure-activity_relationship QSAR]-models that estimate toxicity without making living creatures suffer. By joining this project you can lessen the distress on animals.

*Scientific progress
The data contributed to '''mopac@home''' is not just relevant for the [http://cadaster.eu/ CADASTER] project, but can fill a gap in chemical knowledge. Although there are a lot of chemical databases, they either do not focus on optimized chemical structures or only offer few structures. '''mopac@home''' is developed to provide not just one chemical conformation per molecule, but to optimize a whole set of initial conformations.

*Open project
All data gained by '''mopac@home''' is freely accessible by web. In our project every computed result is available here to anybody who has an internet connected computer. Our [http://cadaster.eu/mopac/ database] also enables you to submit your molecules or molecule-conformations to be optimized by [http://openmopac.net/ MOPAC].


{{BOINC topics}}
[[category:分布式计算项目]][[category:BOINC 平台上的项目]][[category:物理化学类项目]][[category:待翻译]]