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首页> 外文期刊>Computer physics communications >Simulation of electron spin resonance spectroscopy in diverse environments: An integrated approach
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Simulation of electron spin resonance spectroscopy in diverse environments: An integrated approach

机译：在多种环境中模拟电子自旋共振光谱：一种集成方法

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摘要

We discuss in this work a new software tool, named E-SpiReS (Electron Spin Resonance Simulations), aimed at the interpretation of dynamical properties of molecules in fluids from electron spin resonance (ESR) measurements. The code implements an integrated computational approach (ICA) for the calculation of relevant molecular properties that are needed in order to obtain spectral lines. The protocol encompasses information from atomistic level (quantum mechanical) to coarse grained level (hydrodynamical), and evaluates ESR spectra for rigid or flexible single or multi-labeled paramagnetic molecules in isotropic and ordered phases, based on a numerical solution of a stochastic Liouville equation. E-SpiReS automatically interfaces all the computational methodologies scheduled in the ICA in a way completely transparent for the user, who controls the whole calculation flow via a graphical interface. Parallelized algorithms are employed in order to allow running on calculation clusters, and a web applet Java has been developed with which it is possible to work from any operating system, avoiding the problems of recompilation. E-SpiReS has been used in the study of a number of different systems and two relevant cases are reported to underline the promising applicability of the ICA to complex systems and the importance of similar software tools in handling a laborious protocol.
机译：我们在这项工作中讨论了一种名为E-SpiReS（电子自旋共振模拟）的新软件工具，旨在通过电子自旋共振（ESR）测量来解释流体中分子的动力学特性。该代码实现了一种综合计算方法（ICA），用于计算获得光谱线所需的相关分子特性。该协议包含从原子能级（量子力学）到粗粒度能级（流体力学）的信息，并基于随机Liouville方程的数值解，评估了各向同性和有序相中刚性或柔性单或多标记顺磁性分子的ESR光谱。 E-SpiReS以对用户完全透明的方式自动连接ICA中计划的所有计算方法，用户可以通过图形界面控制整个计算流程。为了允许在计算集群上运行而采用了并行算法，并且已经开发了Web applet Java，可以使用它在任何操作系统上工作，从而避免了重新编译的问题。 E-SpiReS已用于许多不同系统的研究中，据报道有两个相关案例，突显了ICA在复杂系统上的有希望的适用性以及类似软件工具在处理费力的协议方面的重要性。

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