SIMULATING ESR SPECTRA OF NITROXIDE SPIN LABELS FROM MD & STOCH TRAJECTORIES

模拟来自 MD 的氮氧化物自旋标记的 ESR 光谱

• 批准号: 8172176
• 负责人: DENIZ SEZER
• 金额: $ 0.29万
• 依托单位: CORNELL UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-09-01 至 2011-08-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8172176
• 关键词: Computer Retrieval of Information on Scientific Projects Database; Diffusion; Electron Spin Resonance Spectroscopy; Funding; Grant; Institution; Modeling; Proteins; Research; Research Personnel; Resources; Simulate; Source; Spin Labels; Sum; Time; United States National Institutes of Health; Work; density; experimental analysis; molecular dynamics

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. Simulating electron spin resonance spectra of nitroxide spin labels from motional models is necessary for the quantitative analysis of experimental spectra. We have developed a framework for modeling the spin label dynamics by using trajectories such as those from molecular dynamics (MD) simulations combined with stochastic treatment of the global protein tumbling. This was achieved in the time domain after two efficient numerical integrators were developed: One for the quantal dynamics of the spins and the other for the classical rotational diffusion. For the quantal dynamics, we propagated the relevant part of the spin density matrix in Hilbert space. For the diffusional tumbling, we worked with quaternions, which enabled the treatment of anisotropic diffusion in a potential expanded as a sum of spherical harmonics. Time-averaging arguments were invoked to bridge the gap between the smaller time step of the MD trajectories and the larger time steps appropriate for the rotational diffusion and/or quantal spin dynamics

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