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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Prediction of partition coefficients by multiscale hybrid atomic-level/coarse-grain simulations
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Prediction of partition coefficients by multiscale hybrid atomic-level/coarse-grain simulations

机译：多尺度混合原子级/粗粒模拟预测分配系数

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摘要

Coarse-grain models are becoming an increasingly important tool in computer simulations. of a wide variety of molecular processes. In many instances it is, however, desirable to describe key portions of a molecular system at the atomic level. There is therefore a strong interest in the development of simulation methodologies that allow representations of matter with mixed granularities in a multiscale fashion. We report here a strategy to conduct mixed atomic-level and coarse-grain simulations of molecular systems with a recently developed coarse-grain model. The methodology is validated by computing partition coefficients of small molecules described in atomic detail and solvated by water or octane, both of which are represented by coarse-grain models. Because the present coarse-grain force field retains electrostatic interactions, the simplified solvent particles can interact realistically with the all-atom solutes. The partition coefficients computed by this approach rival the accuracy of fully atomistic simulations and are obtained at a fraction of their computational cost. The present methodology is simple, robust and applicable to a wide variety of molecular systems.
机译：粗粒度模型正在成为计算机仿真中越来越重要的工具。各种各样的分子过程。然而，在许多情况下，希望在原子水平上描述分子系统的关键部分。因此，人们非常关注模拟方法的开发，该方法允许以多尺度方式使用混合粒度表示物质。我们在这里报告了一种策略，可以利用最近开发的粗粒度模型对分子系统进行原子级和粗粒度混合模拟。通过计算原子详细描述的并由水或辛烷值溶解的小分子的分配系数来验证该方法，这两个均由粗粒度模型表示。由于当前的粗粒度力场保留了静电相互作用，因此简化的溶剂颗粒可以与所有原子的溶质进行实际相互作用。通过这种方法计算出的分配系数可与完全原子模拟的精度相媲美，并且仅以计算成本的一小部分即可获得。本方法是简单，稳健的并且适用于多种分子系统。

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