相关实验视频

Updated: May 26, 2025

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

2.1K

积极学习辅助的通用框架,用于有效的力场参数化.

Yati1, Yash Kokane2, Anirban Mondal1

  • 1Department of Chemistry, Indian Institute of Technology Gandhinagar, Gandhinagar, Gujarat 382355, India.

Journal of chemical theory and computation
|February 25, 2025
PubMed
概括

本研究介绍了一种高效的机器学习方法,使用遗传算法 (GA) 和高斯过程回归 (GPR) 来优化硫分子的力场参数. 新方法显著提高了对储能应用的模拟精度和效率.

更多相关视频

Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function05:57

Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function

Published on: April 26, 2024

309
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

12.7K

相关概念视频

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...
38