Molecular dynamics of C-peptide of ribonuclease A studied by replica-exchange Monte Carlo method and diffusion theory

La Penna G.; Mitsutake A.; Masuya M.; Okamoto Y.

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Molecular dynamics of C-peptide of ribonuclease A studied by replica-exchange Monte Carlo method and diffusion theory

机译：副本交换蒙特卡罗方法和扩散理论研究核糖核酸酶A C肽的分子动力学

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Generalized-ensemble algorithm and diffusion theory have been combined in order to compute the dynamical properties monitored by nuclear magnetic resonance (NMR) experiments from efficient and reliable evaluation of statistical averages. Replica-exchange Monte Carlo simulations have been performed with a C-peptide analogue of ribonuclease A, and the Smoluchowski diffusion equation has been applied. A fairly good agreement between the calculated and measured H-1-NOESY NMR cross peaks has been obtained. The combination of these advanced and continuously improving statistical tools allows the calculation of a wide variety of dynamical properties routinely obtained by experiments. (C) 2003 Elsevier B.V. All rights reserved. [References: 31]

机译：结合了广义集成算法和扩散理论，以便通过对统计平均值进行有效而可靠的评估来计算由核磁共振（NMR）实验监测的动力学特性。已经用核糖核酸酶A的C-肽类似物进行了复制-交换蒙特卡罗模拟，并且已经应用了Smoluchowski扩散方程。在计算和测量的H-1-NOESY NMR交叉峰之间已经获得了相当好的协议。这些先进且不断改进的统计工具的结合，可以计算通常通过实验获得的各种动力学特性。（C）2003 Elsevier B.V.保留所有权利。 [参考：31]

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《Chemical Physics Letters》 |2003年第6期|共11页
作者
La Penna G.; Mitsutake A.; Masuya M.; Okamoto Y.;
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Solution conformations; Smoluchowski dynamics; Simulations; Helix; Polymers; Model; Hydration; Stability; Analog;

机译：溶液构象;Smoluchowski动力学;模拟;螺旋;聚合物;模型;水化;稳定性;模拟;

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1. Molecular dynamics of C-peptide of ribonuclease A studied by replica-exchange Monte Carlo method and diffusion theory [J] . La Penna G., Mitsutake A., Masuya M., Chemical Physics Letters . 2003,第5a6期

机译：副本交换蒙特卡罗方法和扩散理论研究核糖核酸酶A C肽的分子动力学
2. Phase transitions in tridymite studied using 'Rigid Unit Mode' theory, Reverse Monte Carlo methods and molecular dynamics simulation [J] . Mineralogical Magazine . 2000,第2期

机译：使用“刚性单元模式”理论，反向蒙特卡洛方法和分子动力学模拟研究了鳞石英的相变
3. Analysis on conformational stability of C-peptide of ribonuclease A in water using the reference interaction site model theory and Monte Carlo simulated annealing [J] . Masahiro Kinoshita, Yuko Okamoto, Fumio Hirata The Journal of Chemical Physics . 1999,第8期

机译：参考相互作用位点模型理论和蒙特卡洛模拟退火法分析核糖核酸酶A C肽在水中的构象稳定性
4. Current fluctuation in sub-nano second regime in gate-all-around nanowire channels studied with ensemble Monte Carlo/molecular dynamics simulation [C] . Kamioka T., Imai H., Kamakura Y., IEEE International Electron Devices Meeting . 2012

机译：蒙特卡罗/分子动力学模拟研究全栅纳米线通道中亚纳米第二态的电流波动
5. Theory of semiconductor alloys: Molecular dynamics of disordered structures, Monte Carlo simulations of phase diagrams, and efficient ab initio energy method. [D] . Dickerson, Bradford K. 1997

机译：半导体合金理论：无序结构的分子动力学，相图的蒙特卡洛模拟和有效的从头算能量方法。
6. Constant-pH Hybrid Nonequilibrium Molecular Dynamics–MonteCarlo Simulation Method [O] . Yunjie Chen, Benoît Roux, * -1

机译：恒定pH混合非平衡分子动力学–Monte卡洛模拟法
7. Molecular dynamics of C-peptide of ribonuclease A studied by replica-exchange Monte Carlo method and diffusion theory [O] . La Penna, Giovanni, Mitsutake, Ayori, Masuya, Masato, 2003

机译：核糖核酸酶a C肽的分子动力学研究复制交换蒙特卡罗方法和扩散理论

Molecular dynamics of C-peptide of ribonuclease A studied by replica-exchange Monte Carlo method and diffusion theory

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