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How fast is your camera? Timescales for molecular motion and their role in restraining molecular dynamics.

作者信息

Romo Tod D, Grossfield Alan

机构信息

Biochemistry and Biophysics, University of Rochester Medical Center, Rochester, New York.

Biochemistry and Biophysics, University of Rochester Medical Center, Rochester, New York.

出版信息

Biophys J. 2014 Jun 17;106(12):2549-51. doi: 10.1016/j.bpj.2014.05.022.

DOI:10.1016/j.bpj.2014.05.022
PMID:24940771
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC4070275/
Abstract
摘要

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Structural dynamics and conformational equilibria of SERCA regulatory proteins in membranes by solid-state NMR restrained simulations.通过固态核磁共振受限模拟研究膜中SERCA调节蛋白的结构动力学和构象平衡。
Biophys J. 2014 Jun 17;106(12):2566-76. doi: 10.1016/j.bpj.2014.03.026.
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Indolicidin binding induces thinning of a lipid bilayer.吲哚杀菌素结合导致脂质双分子层变薄。
Biophys J. 2014 Apr 15;106(8):L29-31. doi: 10.1016/j.bpj.2014.02.031.
3
Retinal ligand mobility explains internal hydration and reconciles active rhodopsin structures.视网膜配体的流动性解释了内部水合作用，并协调了活跃视蛋白的结构。
Biochemistry. 2014 Jan 21;53(2):376-85. doi: 10.1021/bi4013947. Epub 2014 Jan 8.
4
Efficient and Unbiased Sampling of Biomolecular Systems in the Canonical Ensemble: A Review of Self-Guided Langevin Dynamics.正则系综中生物分子系统的高效无偏采样：自引导朗之万动力学综述
Adv Chem Phys. 2012 Jan 31;150:255-326. doi: 10.1002/9781118197714.ch6.
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On the statistical equivalence of restrained-ensemble simulations with the maximum entropy method.关于最大熵方法与约束系综模拟的统计等价性。
J Chem Phys. 2013 Feb 28;138(8):084107. doi: 10.1063/1.4792208.
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Determination of Conformational Equilibria in Proteins Using Residual Dipolar Couplings.利用剩余偶极耦合确定蛋白质中的构象平衡
J Chem Theory Comput. 2011 Dec 13;7(12):4189-4195. doi: 10.1021/ct200361b. Epub 2011 Oct 10.
7
An ensemble dynamics approach to decipher solid-state NMR observables of membrane proteins.一种用于解析膜蛋白固态核磁共振可观测量的系综动力学方法。
Biochim Biophys Acta. 2012 Feb;1818(2):252-62. doi: 10.1016/j.bbamem.2011.07.048. Epub 2011 Aug 8.
8
Quantifying uncertainty and sampling quality in biomolecular simulations.量化生物分子模拟中的不确定性和采样质量。
Annu Rep Comput Chem. 2009 Jan 1;5:23-48. doi: 10.1016/S1574-1400(09)00502-7.
9
Experimental verification of lipid bilayer structure through multi-scale modeling.通过多尺度建模对脂质双层结构进行实验验证。
Biochim Biophys Acta. 2009 Oct;1788(10):2284-90. doi: 10.1016/j.bbamem.2009.07.006. Epub 2009 Jul 17.
10
Retinal conformation and dynamics in activation of rhodopsin illuminated by solid-state H NMR spectroscopy.利用固态核磁共振光谱法研究视紫红质激活过程中的视网膜构象与动力学
Photochem Photobiol. 2009 Mar-Apr;85(2):442-53. doi: 10.1111/j.1751-1097.2008.00510.x.