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Ab Initio Folding of Helix Bundle Proteins Using Molecular Dynamics Simulations

✍ Scribed by Pak, Youngshang; Jang, Soonmin; Kim, Eunae; Shin, Seokmin


Book ID
115522466
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
300 KB
Volume
125
Category
Article
ISSN
0002-7863

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Ab initio molecular dynamics simulations
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The energetics and reaction mechanism of prototypical organometallic reactions have been investigated by combining static and dynamic density functional calculations, based on the Car-Parrinello method. Such an approach allows us to dynamically sample the potential energy surface of the reactive sys