约束全变差溶剂化模型的新方法及溶质-溶剂界面分布的研究
A new approach to constrained total variation solvation models and the study of solute-solvent interface profiles
摘要：
在过去的十年中，变分隐式溶剂化模型（VISM）在溶剂化能预测方面取得了巨大的成功。然而，所有现有的VISMs在文献中缺乏一个能量最小化溶质-溶剂界面的唯一性，从而阻止我们研究的界面轮廓的许多重要属性。为了克服这一困难，我们引入了一个新的约束VISM模型，并进行了严格的分析。研究了能量极小化界面的存在性、唯一性和正则性。导出了形成尖锐溶质-溶剂界面的必要条件。此外，我们开发了一种新的方法，约束模型的变分分析，这提供了一个完整的答案，在我们以前的工作[55]中的一个问题。模型验证和数值实现已被证明通过使用几个常见的生物分子建模任务。数值模拟结果表明，新模型计算的溶剂化能与实验值吻合得很好。
英文摘要：
In the past decade, variational implicit solvation models (VISM) have achieved great success in solvation energy predictions. However, all existing VISMs in literature lack the uniqueness of an energy minimizing solute-solvent interface and thus prevent us from studying many important properties of the interface profile. To overcome this difficulty, we introduce a new constrained VISM and conduct a rigorous analysis of the model. Existence, uniqueness and regularity of the energy minimizing interface has been studied. A necessary condition for the formation of a sharp solute-solvent interface has been derived. Moreover, we develop a novel approach to the variational analysis of the constrained model, which provides a complete answer to a question in our previous work [55]. Model validation and numerical implementation have been demonstrated by using several common biomolecular modeling tasks. Numerical simulations show that the solvation energies calculated from our new model match the experimental data very well.
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