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Updated: Jul 2, 2025

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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氧气环境中一氧化碳与血红蛋白的结合:分子动力学力场开发

Mingrui Jiang1,2, Chi-Hua Yu3, Zhiping Xu4

  • 1Laboratory for Multiscale Material Modeling, Syracuse University, 151L Link Hall, Syracuse, NY 13244, USA.

Journal of chemical theory and computation
|February 24, 2024
PubMed
概括

一氧化碳 (CO) 中毒是危险的,因为CO超过了血红蛋白的氧气 (O2). 这项研究揭示了O2如何在纳米尺度上削弱CO-血红蛋白键,帮助新的CO中毒治疗方法.

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