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Updated: May 11, 2026

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

Published on: April 12, 2019

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为下一代QM/MM-ΔMLP力场提供软件基础设施

Timothy J Giese1, Jinzhe Zeng1, Lauren Lerew1

  • 1Laboratory for Biomolecular Simulation Research, Institute for Quantitative Biomedicine and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, United States.

The journal of physical chemistry. B
|June 21, 2024
PubMed
概括

我们开发了新的开源软件,用于设计量子力学/分子力学和机器学习潜力 (QM/MM-ΔMLP) 力场. 该基础设施增强了用于生物分子反应性和蛋白质-连接体结合研究的分子动力学模拟.

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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

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Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches07:31

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

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相关概念视频

Calculations of Electric Potential II01:27

Calculations of Electric Potential II

An electric dipole is a system of two equal but opposite charges, separated by a fixed distance. This system is used to model many real-world systems, including atomic and molecular interactions. One of these systems is the water molecule, but only under certain circumstances. These circumstances are met inside a microwave oven, where electric fields with alternating directions make the water molecules change orientation. This vibration is equivalent to heat at the molecular level.
Consider a...
The Power Flow Problem and Solution01:26

The Power Flow Problem and Solution

Power flow problem analysis is fundamental for determining real and reactive power flows in network components, such as transmission lines, transformers, and loads. The power system's single-line diagram provides data on the bus, transmission line, and transformer. Each bus k in the system is characterized by four key variables: voltage magnitude Vk​, phase angle δk​, real power Pk​, and reactive power Qk​. Two of these four variables are inputs, while the power flow program computes the...
Multimachine Stability01:25

Multimachine Stability

Multimachine stability analysis is crucial for understanding the dynamics and stability of power systems with multiple synchronous machines. The objective is to solve the swing equations for a network of M machines connected to an N-bus power system.
In analyzing the system, the nodal equations represent the relationship between bus voltages, machine voltages, and machine currents. The nodal equation is given by: