Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field
出版年份 2013 全文链接
标题
Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field
作者
关键词
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出版物
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 15, Issue 36, Pages 15062
出版商
Royal Society of Chemistry (RSC)
发表日期
2013-07-10
DOI
10.1039/c3cp51931g
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- (2012) Conchín Meliá et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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- (2012) Pierre O. Hubin et al. THEORETICAL CHEMISTRY ACCOUNTS
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- (2011) Hu-Jun Qian et al. Journal of Chemical Theory and Computation
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- (2011) Tommi T. Järvi et al. JOURNAL OF PHYSICAL CHEMISTRY A
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- (2011) Erik C. Neyts et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
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- (2011) Sinan Keten et al. Journal of the Mechanical Behavior of Biomedical Materials
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- (2010) Hsiu-Pin Chen et al. PHYSICAL REVIEW LETTERS
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- Phenylalanyl-Glycyl-Phenylalanine Tripeptide: A Model System for Aromatic−Aromatic Side Chain Interactions in Proteins
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