Laboratoire de Chimie du Vivant, Service d'ingénierie moléculaire des protéines, Institut de biologie et de technologies de Saclay, Commissariat à l'énergie atomique, Centre de Saclay, 91191 Gif-sur-Yvette Cedex, France.
J Comput Chem. 2013 May 15;34(13):1112-24. doi: 10.1002/jcc.23237. Epub 2013 Feb 5.
A multiscale coarse-grained approach able to handle efficiently the solvation of microscopic solutes in extended chemical environment is described. That approach is able to compute readily and efficiently very long-range solute/solvent electrostatic microscopic interactions, up to the 1-μm scale, by considering a reduced amount of computational resources. All the required parameters are assigned to reproduce available data concerning the solvation of single ions. Such a strategy makes it possible to reproduce with good accuracy the solvation properties concerning simple ion pairs in solution (in particular, the asymptotic behavior of the ion pair potentials of mean force). This new method represents an extension of the polarizable pseudoparticle solvent model, which has been recently improved to account for the main features of hydrophobic effects in liquid water (Masella et al., J. Comput. Chem. 2011, 32, 2664). This multiscale approach is well suited to be used for computing the impact of charge changes in free energy computations, in terms of both accuracy and efficiency.
描述了一种能够高效处理微观溶质在扩展化学环境中溶剂化的多尺度粗粒化方法。该方法通过考虑减少计算资源，能够轻松有效地计算非常长程的溶质/溶剂静电微观相互作用，直至 1μm 尺度。所有必需的参数都被分配以重现有关单离子溶剂化的可用数据。这种策略使得可以用良好的精度再现溶液中简单离子对的溶剂化性质（特别是，离子对平均力势的渐近行为）。这种新方法是可极化赝粒子溶剂模型的扩展，该模型最近已得到改进以考虑液水中疏水效应的主要特征（Masella 等人，J. Comput. Chem. 2011, 32, 2664）。这种多尺度方法非常适合用于计算自由能计算中电荷变化的影响，在准确性和效率方面都具有优势。
