Probing light chain mutation effects on thrombin via molecular dynamics simulations and machine learning

Jiajie Xiao, Ryan L. Melvin & Freddie R. Salsbury Jr
Thrombin is a key component for chemotherapeutic and antithrombotic therapy development. As the physiologic and pathologic roles of the light chain still remain vague, here, we continue previous efforts to understand the impacts of the disease-associated single deletion of LYS9 in the light chain. By combining supervised and unsupervised machine learning methodologies and more traditional structural analyses on data from 10 μs molecular dynamics simulations, we show that the conformational ensemble of the ΔK9 mutant is...

3 Related Works

Probing light chain mutation effects on thrombin via molecular dynamics simulations and machine learning

Jiajie Xiao, Ryan L. Melvin & Freddie R. Salsbury Jr
Thrombin is a key component for chemotherapeutic and antithrombotic therapy development. As the physiologic and pathologic roles of the light chain still remain vague, here, we continue previous efforts to understand the impacts of the disease-associated single deletion of LYS9 in the light chain. By combining supervised and unsupervised machine learning methodologies and more traditional structural analyses on data from 10 μs molecular dynamics simulations, we show that the conformational ensemble of the ΔK9 mutant is...

Probing Light Chain Mutation Effects on Thrombin via Molecular Dynamics Simulations and Machine Learning

Jiajie Xiao, Ryan L. Melvin & Freddie R. Salsbury
Thrombin is a key component for chemotherapeutic and antithrombotic therapy development. As the physiologic and pathologic roles of the light chain still remain vague, here, we continue previous efforts to understand the impacts of the disease-associated single deletion of LYS9 in the light chain. By combining supervised and unsupervised machine learning methodologies and more traditional structural analyses on data from 10 μs molecular dynamics simulations, we show that the conformational ensemble of the ΔK9 mutant...

Probing light chain mutation effects on thrombin via molecular dynamics simulations and machine learning

Jiajie Xiao, Ryan L. Melvin & Freddie R. Salsbury Jr
Thrombin is a key component for chemotherapeutic and antithrombotic therapy development. As the physiologic and pathologic roles of the light chain still remain vague, here, we continue previous efforts to understand the impacts of the disease-associated single deletion of LYS9 in the light chain. By combining supervised and unsupervised machine learning methodologies and more traditional structural analyses on data from 10 μs molecular dynamics simulations, we show that the conformational ensemble of the ΔK9 mutant is...

Resource Types

  • Text
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Publication Year

  • 2018
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  • 2018
    3

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  • figshare Academic Research System
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