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检索条件"主题词=Generalized-ensemble algorithm"
22 条 记 录,以下是21-30 订阅
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Pressure-Induced Helical Structure of a Peptide Studied by Simulated Tempering Molecular Dynamics Simulations
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JOURNAL OF PHYSICAL CHEMISTRY LETTERS 2013年 第12期4卷 2079-2083页
作者: Mori, Yoshiharu Okumura, Hisashi Natl Inst Nat Sci Inst Mol Sci Dept Theoret & Computat Mol Sci Okazaki Aichi 4448585 Japan Natl Inst Nat Sci Inst Mol Sci Res Ctr Computat Sci Okazaki Aichi 4448585 Japan Grad Univ Adv Studies Dept Struct Mol Sci Okazaki Aichi 4448585 Japan
It is known experimentally that an AK16 peptide forms more alpha-helix, structures with increasing pressure while proteins unfold in general. In order to understand this abnormality, molecular dynamics (MD) simulation... 详细信息
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Enhanced Sampling algorithms
Enhanced Sampling Algorithms
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作者: Ayori Mitsutake Yoshiharu Mori Yuko Okamoto
In biomolecular systems (especially all-atom models) with many degrees of freedom such as proteins and nucleic acids, there exist an astronomically large number of local-minimum-energy states. Conventional simulations... 详细信息
来源: 评论