Multi-scale models for molecular solvation

分子溶剂化的多尺度模型

• 批准号: 2435990
• 金额: --
• 依托单位: University of Strathclyde
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2020
• 资助国家: 英国
• 起止时间: 2020 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2435990
• 关键词: Multi; scale; models; molecular; solvation

An accurate description of the solvent environment is essential for computational modelling of biomolecular systems. Explicit modelling of each solvent molecule is often too computationally expensive for quantum mechanical studies, especially when the dynamics of large systems are of interest. Implicit continuum models provide a less demanding method to model solvent, but do so by sacrificing information about the solvent coordinates. The Integral Equation Theory (IET) of Molecular Liquids provides statistical mechanics based solvent models that combine the benefits of explicit and implicit solvent models. Building on prior work in our group, this PhD studentship will focus on developing a multi-scale model for molecular solvation in which solutes are modelled quantum mechanically and the solvent environment is modelled using IET.

溶剂环境的准确描述对于生物分子系统的计算建模是必不可少的。对于量子力学研究来说，每个溶剂分子的显式建模通常在计算上过于昂贵，特别是当对大型系统的动力学感兴趣时。隐式连续模型提供了一种要求较低的方法来模拟溶剂，但这样做是通过牺牲有关溶剂坐标的信息。分子液体的积分方程理论（IET）提供了基于统计力学的溶剂模型，联合收割机了显式和隐式溶剂模型的优点。在我们小组先前工作的基础上，这个博士生项目将专注于开发分子溶剂化的多尺度模型，其中溶质以量子力学建模，溶剂环境使用IET建模。