An extension of the GROMOS force field for carbohydrates, resulting in improvement of the crystal structure determination of α-D-galactose
An extension of the GROMOS force field for carbohydrates, resulting in improvement of the crystal structure determination of α-D-galactose
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碳水化合物 GROMOS 力场的扩展，改进了 α-D-半乳糖的晶体结构测定
DOI：
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发表时间：
1995
期刊：
影响因子：
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通讯作者：
J. Kroon
中科院分区：
文献类型：
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作者：
M. Kouwijzer;B. P. Eijck;H. Kooijman;J. Kroon
对于碳水化合物的GROMOS力场已被扩展到一个更现实的全原子模型，与Ha，Giammona，Field &布雷迪[Carbohydr.（1988），180，207-221]。这种扩展和修改的GROMOS力场已被用来模拟七个单糖的晶体结构。与实验数据相比，结果是令人满意的，并与可比的Ha力场所获得的整体改善。在这种比较中，应谨慎使用实验确定的H原子位置，并且热参数只能用作模拟过程中保持对称性的指标。这些模拟引起了对两种糖中羟基H原子位置的怀疑。用低温X射线衍射重新确定了这两种结构。对于β-D-葡萄糖，发现与原始出版物中基本相同的结构。在α-D-半乳糖的情况下，新的结构证实了模拟结果，与早期的实验测定相反
For carbohydrates the GROMOS force field has been extended to a more realistic all-atom model, with the use of parameters from the force field proposed by Ha, Giammona, Field & Brady [Carbohydr. Res. (1988), 180, 207-221]. This extended and modified GROMOS force field has been used to simulate the crystal structures of seven monosaccharides. The results, compared with the experimental data, are satisfactory, and an overall improvement over those obtained with the comparable Ha force field. The experimentally determined positions of the H atoms should be used with caution in this comparison, and the thermal parameters can only be used as indicators for the preservation of the symmetry during the simulation. The simulations gave rise to suspicion about the hydroxyl H-atom positions in two of the sugars. These two structures were redetermined by X-ray diffraction at low temperature. For β-D-glucose essentially the same structure was found as in the original publication. In the case of α-D-galactose, the new structure confirmed the results from the simulation, in contrast to earlier experimental determinations