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无腔连续溶剂化：多小波框架中的实现和参数化。

Cavity-Free Continuum Solvation: Implementation and Parametrization in a Multiwavelet Framework.

机构信息

Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, UiT The Arctic University of Norway, N-9037 Tromsø, Norway.

Algorithmiq Ltd, Kanavakatu 3C, FI-00160 Helsinki, Finland.

出版信息

J Chem Theory Comput. 2023 Apr 11;19(7):1986-1997. doi: 10.1021/acs.jctc.2c01098. Epub 2023 Mar 18.

DOI:10.1021/acs.jctc.2c01098
PMID:36933225
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10100532/
Abstract

We present a multiwavelet-based implementation of a quantum/classical polarizable continuum model. The solvent model uses a diffuse solute-solvent boundary and a position-dependent permittivity, lifting the sharp-boundary assumption underlying many existing continuum solvation models. We are able to include both surface and volume polarization effects in the quantum/classical coupling, with guaranteed precision, due to the adaptive refinement strategies of our multiwavelet implementation. The model can account for complex solvent environments and does not need corrections for volume polarization effects. We validate our results against a sharp-boundary continuum model and find a very good correlation of the polarization energies computed for the Minnesota solvation database.

摘要

我们提出了一种基于多小波的量子/经典极化连续体模型实现方法。该溶剂模型采用漫射溶质-溶剂边界和位置相关介电常数，摒弃了许多现有连续体溶剂化模型所基于的尖锐边界假设。由于我们的多小波实现采用自适应细化策略，因此能够在量子/经典耦合中同时包含表面和体积极化效应，并且具有保证的精度。该模型可以处理复杂的溶剂环境，并且不需要对体积极化效应进行修正。我们将结果与尖锐边界连续体模型进行了验证，发现对于明尼苏达溶剂化数据库计算的极化能具有非常好的相关性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bd6f/10100532/fb0e3dbf65d0/ct2c01098_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bd6f/10100532/9f475ac55027/ct2c01098_0003.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bd6f/10100532/28218ea54696/ct2c01098_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bd6f/10100532/1be533e40af1/ct2c01098_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bd6f/10100532/4167cf7c0afc/ct2c01098_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bd6f/10100532/fb0e3dbf65d0/ct2c01098_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bd6f/10100532/9f475ac55027/ct2c01098_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bd6f/10100532/9b9ff154a6e9/ct2c01098_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bd6f/10100532/28218ea54696/ct2c01098_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bd6f/10100532/1be533e40af1/ct2c01098_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bd6f/10100532/4167cf7c0afc/ct2c01098_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bd6f/10100532/fb0e3dbf65d0/ct2c01098_0008.jpg

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