Properties of the polarizable MARTINI water model: A comparative study for aqueous electrolyte solutions
Properties of the polarizable MARTINI water model: A comparative study for aqueous electrolyte solutions
复制标题
可极化 MARTINI 水模型的特性：电解质水溶液的比较研究
DOI：
10.1016/j.molliq.2015.08.062
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发表时间：
2015
影响因子：
6
通讯作者：
Jens Smiatek
中科院分区：
文献类型：
--
作者：
M. Vögele;Christian Holm;Jens Smiatek
粗粒度的MARTINI方法目前用于带电系统的仿真。因此，一个强大的和有效的水模型，以重现静电屏蔽效应，除了水合性能是至关重要的。我们研究了极化MARTINI水模型在不同氯化钠浓度下的性质，以测试该方法的有效性。数值结果进行比较，得到的结果由柯克伍德-布夫为基础的原子力场结合SPC/E水模型。这两种方法和实验结果之间的一个可接受的协议观察到的动态特性，如离子电导率，扩散系数和介电常数时，使用的重新缩放的方法。可以观察到质量密度以及离子的局部周围的轻微偏差，这可能与可极化的MARTINI水珠的球形几何形状有关。我们强调协议和分歧，并讨论相应的后果。
The coarse-grained MARTINI approach is nowadays used for the simulation of charged systems. A robust and valid water model to reproduce electrostatic screening effects in addition to hydration properties is therefore of crucial importance. We study the properties of the polarizable MARTINI water model in the presence of varying sodium chloride concentrations to test the validity of the approach. The numerical findings are compared to results that are obtained by a Kirkwood–Buff based atomistic force field in combination with the SPC/E water model. An acceptable agreement between both approaches and experimental results is observed for dynamic properties like ionic conductivities, diffusion coefficients and the dielectric constants when a rescaling approach is used. Slighter deviations can be observed for the mass density as well as for the local surrounding of the ions which can be related to the spherical geometry of the polarizable MARTINI water beads. We highlight agreements and differences and discuss the corresponding consequences.
DOI：
10.1021/jp809782z
发表时间：
2009-05-14
期刊：
The journal of physical chemistry. B
影响因子：
--
作者：
Fennell CJ;Bizjak A;Vlachy V;Dill KA
通讯作者：
Dill KA
DOI：
10.1021/jp9058966
发表时间：
2009-10-08
期刊：
The journal of physical chemistry. B
影响因子：
--
作者：
Lee H;de Vries AH;Marrink SJ;Pastor RW
通讯作者：
Pastor RW
影响因子：
3.3
作者：
Mukhopadhyay, Abhishek;Fenley, Andrew T.;Tolokh, Igor S.;Onufriev, Alexey V.
通讯作者：
Onufriev, Alexey V.