Partial molar properties from molecular simulation using multiple linear regression
نویسندگان
چکیده
منابع مشابه
Infinitely Dilute Partial Molar Properties of Proteins from Computer Simulation
A detailed understanding of temperature and pressure effects on an infinitely dilute protein's conformational equilibrium requires knowledge of the corresponding infinitely dilute partial molar properties. Established molecular dynamics methodologies generally have not provided a way to calculate these properties without either a loss of thermodynamic rigor, the introduction of nonunique parame...
متن کاملDetermination of critical properties of Alkanes derivatives using multiple linear regression
This study presents some mathematical methods for estimating the critical properties of 40 different types of alkanes and their derivatives including critical temperature, critical pressure and critical volume. This algorithm used QSPR modeling based on graph theory, several structural indices, and geometric descriptors of chemical compounds. Multiple linear regression was used to estimate the ...
متن کاملSome Modifications to Calculate Regression Coefficients in Multiple Linear Regression
In a multiple linear regression model, there are instances where one has to update the regression parameters. In such models as new data become available, by adding one row to the design matrix, the least-squares estimates for the parameters must be updated to reflect the impact of the new data. We will modify two existing methods of calculating regression coefficients in multiple linear regres...
متن کاملPartial molar enthalpies and reaction enthalpies from equilibrium molecular dynamics simulation.
We present a new molecular simulation technique for determining partial molar enthalpies in mixtures of gases and liquids from single simulations, without relying on particle insertions, deletions, or identity changes. The method can also be applied to systems with chemical reactions. We demonstrate our method for binary mixtures of Weeks-Chandler-Anderson particles by comparing with convention...
متن کاملFunctional Partial Linear Regression
When predicting scalar responses in the situation where the explanatory variables are functions, it is sometimes the case that some functional variables are related to responses linearly while other variables have more complicated relationships with the responses. In this paper, we propose a new semi-parametric model to take advantage of both parametric and nonparametric functional modeling. As...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Molecular Physics
سال: 2019
ISSN: 0026-8976,1362-3028
DOI: 10.1080/00268976.2019.1648898