QUANTUM CHEMISTRY VISUALIZATION IN VMD

VMD 中的量子化学可视化

• 批准号: 8172040
• 负责人: JAN SAAM
• 金额: $ 5.02万
• 依托单位: UNIVERSITY OF ILLINOIS AT URBANA-CHAMPAIGN
• 依托单位国家: 美国
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-08-01 至 2011-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8172040
• 关键词: Biochemical Reaction; Biomedical Research; Complex; Computer Retrieval of Information on Scientific Projects Database; Electrons; Electrostatics; Funding; Grant; Imagery; Institution; Intuition; Modeling; Molecular; Research; Research Personnel; Research Project Grants; Resources; Source; Speed; United States National Institutes of Health; animation; chemical property; chemical reaction; density; molecular dynamics; molecular orbital; prevent; quantum; quantum chemistry; simulation; small molecule; tool

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Many biomedical research projects rely on quantum chemistry calculations as well as on molecular dynamics simulations. There is high demand for the integration of the visualization of molecular orbitals and quantum chemical properties with large and complex classical models. Such a tool would enable entirely new ways of displaying multimodal simulation results. Existing tools for quantum chemistry visualization are incapable of displaying structural dynamics of large biomolecular complexes. Furthermore, the computation needed for the display of molecular orbitals can take seconds to minutes on CPUs, even for small molecules, preventing the display of electron dynamics at interactive speed (20 frames per second). GPUs pose a great opportunity for achieving the required speedup. Supporting interactive animation of the dynamics of molecular orbitals and quantum chemical properties (e.g. spin-densities, molecular electrostatic potential) will open the door to a new era of quantum chemistry visualization. Orbital dynamics allows one to develop a much better intuition about the participation of electrons in chemical reactions which is key to understanding biochemical reaction mechanisms.

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