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小木蟲論壇-學術科研互動平臺 » 計算模擬區(qū) » 分子模擬 » 其他 » 【分享】MOE2010發(fā)布了
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http://www.chemcomp.com/press_releases/2010-11-30.htm Chemical Computing Group Announces the New Version of MOE - Molecular Operating Environment MONTREAL, Canada November 30, 2010 Chemical Computing Group (CCG) is pleased to announce the release of MOE 2010.10. MOE is a fully integrated multi-platform (Windows/Linux/Unix/Mac) drug discovery software package. MOE 2010.10 includes the following new and enhanced capabilities: Streamlined Interactive Modeling Interface Integration of NAMD Engine in MOE Kinase Database and Explorer Structure-Based Medicinal Chemistry Transformations Enhanced Graphics Non-bonded Interaction Visualization The MOE interface has been redesigned with the objective of simplifying and streamlining the modeling process for computational as well as medicinal chemists. As Paul Labute, President and CEO of CCG, explained, "We put considerable effort into making the modeling process more efficient. Many of the new enhancements were the result of close collaboration with our clients who expressed interest in optimizing the modeling experience. In MOE 2010.10, multiple complexes can be handled simultaneously more effectively, with quick toggling on and off of active atom sets, surfaces and rendering styles. The new interface also provides fast access to harmonized application panels, enabling researchers to streamline their modeling and simulation efforts." Another highlight of the 2010.10 version is the integration of the NAMD engine into MOE's suite of dynamics tools. "Such integration offers MOE users the flexibility to farm out molecular dynamic simulations to NAMD and import trajectories back into MOE for subsequent analysis," observed Paul Labute. "NAMD is a high-performance parallelized MD engine that is extensively used and has been validated over the years. Being able to include NAMD easily into the workflow will greatly benefit the MOE user community, simplifying the setup of complex MD runs and reducing the effort involved in preparing parameter files." MOE 2010.10 also features a new kinase structural database and explorer/browser. "The new Kinase Search interface allows MOE users to extract potentially complex data sets quickly and efficiently by searching and visualizing ligand topologies and ligand:receptor structural domain information." Paul Labute added, "Researchers will be able to include proprietary structures to expand and update the knowledge base to enhance their understanding of complicated issues such as selectivity." For additional information about MOE 2010.10 please contact: info@chemcomp.com About Chemical Computing Group Chemical Computing Group (CCG) is a leading supplier of software solutions for Life Sciences. CCG has been in business since 1994, always providing state of the art applications in Drug Discovery to Pharmaceutical, Biotech and Academic researcher. CCG's products and services are used by biologists, medicinal chemists and computational chemists throughout the world. Chemical Computing Group has a proven track record in scientific innovation, consistently producing releases and upgrades for all their products. CCG has a very strong reputation for collaborative scientific support, maintaining support offices in both Europe and North America. CCG headquarter is in Montreal, Canada. For more information visit: www.chemcomp.com For additional information please contact: Raul Alvarez Senior Marketing Manager (514)393-1055 info@chemcomp.com. |
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