DFT studies using supercells and projector‐augmented waves for structure, energetics, and dynamics of glycine, alanine, and cysteine
DFT studies using supercells and projector‐augmented waves for structure, energetics, and dynamics of glycine, alanine, and cysteine
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使用超晶胞和投影增强波进行 DFT 研究甘氨酸、丙氨酸和半胱氨酸的结构、能量学和动力学
DOI：
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发表时间：
2007
影响因子：
3
通讯作者：
F. Bechstedt
中科院分区：
文献类型：
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作者：
R. Maul;F. Ortmann;M. Preuss;K. Hannewald;F. Bechstedt
通过数值高效的半局部梯度校正密度泛函理论计算，使用投影增强波方案和周期性边界条件，研究了氨基酸甘氨酸、丙氨酸和半胱氨酸的各种气相构象。平衡几何，构象能，偶极矩，振动模式，和红外光谱计算从第一性原理。我们的结果与从量子化学方法与本地化基组和非本地交换相关泛函以及与实验数据得到的值进行了比较。对于含有强分子内氢键的构象，其能量顺序发生偏差，这可以追溯到交换相关泛函中空间非定域性的不同处理。然而，即使对于这些结构，计算和测量的振动频率的比较显示出令人满意的协议。© 2007 Wiley Periodicals，Inc. J Comput Chem，2007.
A large variety of gas phase conformations of the amino acids glycine, alanine, and cysteine is studied by numerically efficient semi‐local gradient‐corrected density functional theory calculations using a projector‐augmented wave scheme and periodic boundary conditions. Equilibrium geometries, conformational energies, dipole moments, vibrational modes, and IR optical spectra are calculated from first principles. A comparison of our results with values obtained from quantum‐chemistry methods with localized basis sets and nonlocal exchange‐correlation functionals as well as with experimental data is made. For conformations containing strong intramolecular hydrogen bonds deviations in their energetic ordering occur, which are traced back to different treatments of spatial nonlocality in the exchange‐correlation functional. However, even for these structures, the comparison of calculated and measured vibrational frequencies shows satisfying agreement. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007.