SIMULATING MOLECULAR DYNAMICS INFLUENCE ON EPR OF SPIN PROBES

模拟分子动力学对自旋探针 EPR 的影响

• 批准号: 6120605
• 负责人: ROBERT B. CLARKSON
• 金额: $ 0.16万
• 依托单位: UNIVERSITY OF ILLINOIS AT CHICAGO
• 依托单位国家: 美国
• 财政年份: 1998
• 资助国家: 美国
• 起止时间: 1998-04-15 至 1999-11-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6120605
• 关键词: biological products; biomedical resource; computers; technology /technique

Using novel methods of directly simulating the effects of molecular dynamics on magnetic resonance spectra, EPR spectra of perdeuterated N15-substituted nitroxide tempone spin probes generated over 1-250 GHz and Brownian rotational correlation times 10-11 to 10-5 seconds. Simulations are in good agreement with less versatile techniques. Both experimental (W-band) and simulated spectra confirm predictions that VHF-EPR at higher frequencies show greater sensitivity in the faster motional regime (i.e. less than 0.1 ns).

采用新颖的方法直接模拟的效果