工作流程
COSMO-RS公司
化学
溶剂化
开源
工作(物理)
航程(航空)
电荷(物理)
非线性系统
导线
编码(集合论)
软件
统计物理学
计算机科学
分子
热力学
数据库
物理
量子力学
程序设计语言
航空航天工程
生物化学
离子液体
几何学
数学
有机化学
催化作用
集合(抽象数据类型)
工程类
作者
Thomas Gerlach,Simon Müller,Andrés González de Castilla,Ирина Смирнова
标识
DOI:10.1016/j.fluid.2022.113472
摘要
The model COSMO-RS (Conductor-like screening model for realistic solvation) is based on the approximation of molecular interactions by the interactions of surface segments from the molecular cavities. These segment interactions are functions of the segment properties i.e. descriptors, with the most important descriptor being the screening charge density. Whereas the inclusion of further descriptors can lead to improved accuracy for the models predictions, it also increases the computational demand due to the growth of the central nonlinear equation system of COSMO-RS. In this work, we present an algorithm that efficiently allows the introduction of further segment descriptors at moderate size increase of the central equation system. It is included into our implementation of COSMO-RS, which is provided as open source code and will be named openCOSMO-RS in the future. Different parameterizations of the model are performed, implementing an RDKit/ORCA based workflow for the required quantum chemical calculations. In this way, the implementation is open for evaluation and refinement for a large range of academic users.
科研通智能强力驱动
Strongly Powered by AbleSci AI