:

Jaehyeok Jin1,2, Yining Han1, Gregory A Voth1

  • 1Department of Chemistry, Chicago Center for Theoretical Chemistry, Institute for Biophysical Dynamics, and James Franck Institute, The University of Chicago, Chicago, Illinois 60637, USA.

PubMed
概括

这项研究引入了一个新的自下而上的框架,用于场理论模拟,使得分子液体的可扩展建模直接从原子数据. 这种方法克服了大型模拟传统方法的局限性.

相关概念视频

Structuralism01:26

Structuralism

Structuralism, an early psychological theory developed by Wilhelm Wundt and his student Edward Bradford Titchener, sought to dissect the human mind into its most fundamental components. Wundt's groundbreaking work in his laboratory set the stage for Titchener to define structuralism's goal as cataloging the "atoms" of the mind—sensations, images, and feelings—akin to how chemists identify elements of matter.
Titchener's approach to structuralism was unique. He...
3.8K
What is a Mode?01:07

What is a Mode?

The mode is one of the commonly used measures of a central tendency. It is defined as the most frequent value in a data set.
There can be more than one mode in a data set if multiple values have the same highest frequency. For instance, suppose that the Statistics exam scores of 20 students are: 50; 53; 59; 59; 63; 63; 72; 72; 72; 72; 72; 76; 78; 81; 83; 84; 84; 84; 90; 93. Here, the mode is 72, as it occurs most frequently, five times.
A data set with two modes is called bimodal. For example,...
27.4K
Social Foundations of Self II: The Generalized Other01:20

Social Foundations of Self II: The Generalized Other

According to George Herbert Mead, as children progress beyond the game stage, they develop a more comprehensive understanding of societal rules and norms. This cognitive and social development enables them to internalize the expectations of the broader community, refining their ability to regulate behavior.Consistent participation in organized activities is crucial in helping children recognize that their actions are not isolated but contribute to a more significant, interconnected group...
291
Mechanistic Models: Compartment Models in Individual and Population Analysis01:23

Mechanistic Models: Compartment Models in Individual and Population Analysis

Mechanistic models are utilized in individual analysis using single-source data, but imperfections arise due to data collection errors, preventing perfect prediction of observed data. The mathematical equation involves known values (Xi), observed concentrations (Ci), measurement errors (εi), model parameters (ϕj), and the related function (ƒi) for i number of values. Different least-squares metrics quantify differences between predicted and observed values. The ordinary least...
297
Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
370
Social Foundations of Self I: Play and Game01:24

Social Foundations of Self I: Play and Game

The development of self in children is deeply rooted in social interactions, mainly through stages of play and structured games. These stages, outlined by sociologist George Herbert Mead, illustrate how children progressively learn to understand and adopt social roles, forming a cohesive sense of self.The Play Stage: Imitation and Simple Role-TakingIn the early years of childhood, the play stage is characterized by imitative behavior, where children engage in role-playing based on familiar...
247