Influence of Ionic Strength on Hydrophobic Interactions in Water: Dependence on Solute Size and Shape.
Influence of Ionic Strength on Hydrophobic Interactions in Water: Dependence on Solute Size and Shape.
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DOI：
10.1021/acs.jpcb.0c06399
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发表时间：
2020-11-19
期刊：
影响因子：
--
通讯作者：
Makowski M
中科院分区：
文献类型：
--
作者：
Bogunia M;Makowski M
疏水性是生物学、化学和生物化学中非常重要的现象。它被定义为非极性分子或基团在水中的相互作用及其低溶解度。疏水相互作用影响水中的许多过程，例如络合、表面活性剂聚集和凝聚。这些相互作用在蛋白质或生物膜的形成和稳定性中起着关键作用。在本研究中，我们评估了离子强度，溶质的大小和形状对非极性颗粒之间的疏水相互作用的影响。在AMBER16.0力场中，对甲烷、新戊烷、金刚烷、富勒烯、乙烷、丙烷、丁烷、己烷、辛烷和癸烷进行了分子动力学模拟。作为溶剂，使用TIP 3 P和TIP 4PEW水模型。这些二聚体的平均力（PMF）图的电位测定在四个值的离子强度，0，0.04，0.08，和0.40 mol/dm 3，以观察其对疏水相互作用的影响。的特征形状的PMFs与三个极端（接触最小，溶剂分离最小，去溶剂化最大）观察到的化合物的疏水相互作用。离子强度影响疏水相互作用。我们观察到一种趋势，加深接触极小值的离子强度值的增加，在球形和类球形分子的情况下。此外，二维分布函数描述水的密度和水分子之间的氢键的平均数计算在两个水模型金刚烷和己烷。结果表明，水的密度随离子强度的增加没有明显变化，但平均氢键数发生了变化。后一种趋势强烈依赖于用于模拟的水模型。
Hydrophobicity is a phenomenon of great importance in biology, chemistry, and biochemistry. It is defined as the interaction between nonpolar molecules or groups in water and their low solubility. Hydrophobic interactions affect many processes in water, for example, complexation, surfactant aggregation, and coagulation. These interactions play a pivotal role in the formation and stability of proteins or biological membranes. In the present study, we assessed the effect of ionic strength, solute size, and shape on hydrophobic interactions between pairs of nonpolar particles. Pairs of methane, neopentane, adamantane, fullerene, ethane, propane, butane, hexane, octane, and decane were simulated by molecular dynamics in AMBER 16.0 force field. As a solvent, TIP3P and TIP4PEW water models were used. Potential of mean force (PMF) plots of these dimers were determined at four values of ionic strength, 0, 0.04, 0.08, and 0.40 mol/dm3, to observe its impact on hydrophobic interactions. The characteristic shape of PMFs with three extrema (contact minimum, solvent-separated minimum, and desolvation maximum) was observed for most of the compounds for hydrophobic interactions. Ionic strength affected hydrophobic interactions. We observed a tendency to deepen contact minima with an increase in ionic strength value in the case of spherical and spheroidal molecules. Additionally, two-dimensional distribution functions describing water density and average number of hydrogen bonds between water molecules were calculated in both water models for adamantane and hexane. It was observed that the density of water did not significantly change with the increase in ionic strength, but the average number of hydrogen bonds changed. The latter tendency strongly depends on the water model used for simulations.
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影响因子：
4.4
作者：
FRANK, HS;EVANS, MW
通讯作者：
EVANS, MW
影响因子：
4.4
作者：
Ghosh, T;García, AE;Garde, S
通讯作者：
Garde, S
DOI：
10.1039/a805733h
发表时间：
1998-11-21
期刊：
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS
影响因子：
--
作者：
Graziano, G
通讯作者：
Graziano, G
影响因子：
15
作者：
Ghosh, T;García, AE;Garde, S
通讯作者：
Garde, S
影响因子：
1.7
作者：
Chau, PL;Mancera, RL
通讯作者：
Mancera, RL