Method for Calculating Small-Angle Neutron Scattering Spectra Using All-Atom Molecular Dynamics Trajectories

A. V. Shvetsov; A. E. Schmidt; D. V. Lebedev; V. V. Isaev-Ivanov

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Method for Calculating Small-Angle Neutron Scattering Spectra Using All-Atom Molecular Dynamics Trajectories

机译：全原子分子动力学轨迹计算小角中子散射光谱的方法

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A method for calculating small-angle neutron scattering (SANS) spectra based on data obtained using the method of the all-atom molecular dynamics of biomacromolecular structures is considered. When interpreting the SANS data, this approach makes it possible to take into account the fact that the structure of biomacromolecules in a solution is not a static object. This method is implemented in the form of a module for the GROMACS software package and will be available in version 4.6 of this popular program package for simulating biomacromolecular-structure dynamics.

机译：考虑了一种基于使用生物大分子结构的全原子分子动力学方法获得的数据计算小角中子散射（SANS）光谱的方法。在解释SANS数据时，这种方法可以考虑到溶液中生物大分子的结构不是静态对象这一事实。该方法以GROMACS软件包的模块形式实现，并将在此流行的程序软件包的4.6版中提供，用于模拟生物大分子结构动力学。

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《Journal of surface investigation: x-ray, synchrotron and neutron techniques》 |2013年第6期|共4页
作者
A. V. Shvetsov; A. E. Schmidt; D. V. Lebedev; V. V. Isaev-Ivanov;
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正文语种 eng
中图分类原子核物理学、高能物理学;
关键词
Method; Trajectories; Calculating;

机译：方法;轨迹;计算;

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1. Method for Calculating Small-Angle Neutron Scattering Spectra Using All-Atom Molecular Dynamics Trajectories [J] . A. V. Shvetsov, A. E. Schmidt, D. V. Lebedev, Journal of surface investigation: x-ray, synchrotron and neutron techniques . 2013,第6期

机译：全原子分子动力学轨迹计算小角中子散射光谱的方法
2. Combined Small-Angle Neutron Scattering, Diffusion NMR, and Molecular Dynamics Study of a Eutectogel: Illuminating the Dynamical Behavior of Glyceline Confined in Bacterial Cellulose Gels [J] . Smith Chip J. II, Wagle Durgesh V, Bhawawet Nakara, The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2020,第35期

机译：结合小角中子散射，扩散NMR和Eutectogel的分子动力学研究：照亮细菌纤维素凝胶中限局限的血型曲线的动力学行为
3. Complementarity of small-angle neutron and X-ray scattering methods for the quantitative structural and dynamical specification of dendritic macromolecules [J] . Kuklin AI., Ozerin AN., Islamov AK., Journal of Applied Crystallography . 2003,第3aPta1期

机译：小角度中子和X射线散射方法的互补性，用于树枝状大分子的定量结构和动力学指标
4. Slow Protein Dynamics to be Detected in Inelastic Neutron Scattering Spectra Studied by Molecular Simulation [C] . Yasumasa Joti, Akio Kitao, Nobuhiro Go International Symposium on Slow Dynamics in Complex Systems . 2004

机译：通过分子模拟研究的无弹性中子散射光谱中检测慢蛋白质动态
5. Charge-dependent conformations and dynamics of pamam dendrimers revealed by neutron scattering and molecular dynamics. [D] . Wu, Bin. 2013

机译：通过中子散射和分子动力学揭示了pamam树状大分子的电荷依赖性构象和动力学。
6. Combining molecular dynamics simulations with small-angle X-ray and neutron scattering data to study multi-domain proteins in solution [O] . Andreas Haahr Larsen, Yong Wang, Sandro Bottaro, 2020

机译：结合分子动力学模拟与小角度X射线和中子散射数据研究溶液中的多域蛋白质
7. The detailed scattering density profile model of PG bilayers as determined by molecular dynamics simulations, and small-angle neutron and x-ray scattering experiments [O] . Kucerka, Norbert, Holland, Bryan, Pan, Jianjun, 2013

机译：通过分子动力学模拟以及小角中子和X射线散射实验确定的PG双层的详细散射密度分布模型
8. Small-Angle Neutron-Scattering Experiments. Pt.2. Use of the Harwell Small-Angle Scattering Spectrometer [R] . Hardy, A. D., Thomas, M. W., Rouse, K. D. 1981

机译：小角度中子散射实验。 pt.2。使用Harwell小角度散射光谱仪

Method for Calculating Small-Angle Neutron Scattering Spectra Using All-Atom Molecular Dynamics Trajectories

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