An all atom force field for simulations of proteins and nucleic acids
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<jats:title>Abstract</jats:title><jats:p>We present an all atom potential energy function for the simulation of proteins and nucleic acids. This work is an extension of the CH united atom function recently presented by S.J. Weiner et al. <jats:italic>J. Amer. Chem. Soc.</jats:italic>, <jats:bold>106</jats:bold>, 765 (1984). The parameters of our function are based on calculations on ethane, propane, <jats:italic>n</jats:italic>−butane, dimethyl ether, methyl ethyl ether, tetrahydrofuran, imidazole, indole, deoxyadenosine, base paired dinucleoside phosphates, adenine, guanine, uracil, cytosine, thymine, insulin, and myoglobin. We have also used these parameters to carry out the first general vibrational analysis of all five nucleic acid bases with a molecular mechanics potential approach.</jats:p>
収録刊行物
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- Journal of Computational Chemistry
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Journal of Computational Chemistry 7 (2), 230-252, 1986-04
Wiley
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詳細情報 詳細情報について
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- CRID
- 1363388844957806464
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- NII論文ID
- 80002937685
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- NII書誌ID
- AA00257341
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- ISSN
- 1096987X
- 01928651
- http://id.crossref.org/issn/01928651
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- データソース種別
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