Hybrid Particle-Field Coarse-Grained Models for Biological Phospholipids
Hybrid Particle-Field Coarse-Grained Models for Biological Phospholipids
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DOI：
10.1021/ct200132n
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发表时间：
2011-09-01
影响因子：
5.5
通讯作者：
Milano, Giuseppe
中科院分区：
文献类型：
--
作者：
De Nicola, Antonio;Zhao, Ying;Milano, Giuseppe
在最近开发的用于混合粒子场模拟技术的方案的框架中，其中结合了自洽场理论（SCF）和分子动力学（MD）[J.Chem.Phys.2009，130，214106]，已经开发了磷脂和水的特定粗粒度模型。我们优化了模型参数，这是必要的，在评估粒子和密度场之间的相互作用，使粗粒度的模型可以重现参考粒子粒子模拟的结构特性。这些特定的粗粒度模型适合混合粒子场模拟的发展开辟了一条道路，对大规模系统的模拟采用模型与化学特异性，特别是生物系统。
In the framework of a recently developed scheme for a hybrid particle-field simulation technique where self-consistent field theory (SCF) and molecular dynamics (MD) are combined [J. Chem. Phys. 2009, 130, 214106], specific coarse-grained models for phospholipids and water have been developed. We optimized the model parameters, which are necessary in evaluating the interactions between the particles and the density fields, so that the coarse-grained model can reproduce the structural properties of the reference particle particle simulations. The development of these specific coarse-grained models suitable for hybrid particle-field simulations opens the way toward simulations of large-scale systems employing models with chemical specificity, especially for biological systems.