使用分子片段对大分子进行从头计算。甘氨酸多肽中氢键的证据。
Ab initio calculations on large molecules using molecular fragments. Evidence of hydrogen bonding in polypeptides of glycine.
作者信息
Shipman L L, Christoffersen R E
出版信息
Proc Natl Acad Sci U S A. 1972 Nov;69(11):3301-4. doi: 10.1073/pnas.69.11.3301.
Abstract
Ab initio calculations on di-, tri-, tetra-, and pentapeptides of glycine in various conformations are reported. Hydrogen bonding is observed as an important stabilizing force in alpha-helical conformations. These studies on polypeptides of glycine of reasonable size show for the first time that the forces acting to stabilize polypeptide conformations can be extracted directly from theoretical studies, without prior postulation of their existence or need for concern that neglect or approximation of various integrals may have biased the results.
摘要
报道了对处于各种构象的甘氨酸二肽、三肽、四肽和五肽的从头计算。在α-螺旋构象中，氢键被视为一种重要的稳定作用力。这些对大小合理的甘氨酸多肽的研究首次表明，作用于稳定多肽构象的力可以直接从理论研究中提取，而无需事先假定它们的存在，也不必担心各种积分的忽略或近似可能会使结果产生偏差。
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