论文标题
一种限制总变化溶剂化模型和溶质 - 溶剂界面曲线的新方法
A new approach to constrained total variation solvation models and the study of solute-solvent interface profiles
论文作者
论文摘要
在过去的十年中，变分隐式溶剂化模型（VISM）在溶剂化能量预测中取得了巨大成功。但是，文献中的所有现有Vism都缺乏能量最小化溶质 - 溶剂界面的独特性，从而阻止了我们研究界面曲线的许多重要特性。为了克服这一困难，我们引入了新的约束Vism，并对模型进行了严格的分析。已经研究了能量最小化界面的存在，独特性和规律性。已经得出了形成尖锐的溶质溶剂界面的必要条件。此外，我们开发了一种新颖的方法来对受约束模型进行变分分析，该方法为我们先前工作中的问题提供了完整的答案[55]。通过使用几个常见的生物分子建模任务，已经证明了模型验证和数值实现。数值模拟表明，从我们的新模型中计算出的溶剂化能非常匹配实验数据。
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.
