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通过概念性密度泛函理论描述符对Ac-Lys-(Ala)n-Lys-NH2肽的质子化位点进行计算预测。

Computational Prediction of the Protonation Sites of Ac-Lys-(Ala)n-Lys-NH2 Peptides through Conceptual DFT Descriptors.

作者信息

Sastre Sebastián, Frau Juan, Glossman-Mitnik Daniel

机构信息

Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain.

Laboratorio Virtual NANOCOSMOS, Centro de Investigación en Materiales Avanzados, Departamento de Medio Ambiente y Energía, Chihuahua, Chih 31136, Mexico.

出版信息

Molecules. 2017 Mar 13;22(3):458. doi: 10.3390/molecules22030458.

DOI:10.3390/molecules22030458
PMID:28335381
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6155279/
Abstract

Six density functionals (M11, M11L, MN12L, MN12SX, N12, and N12SX) in connection with the Def2TZVP basis set and the SMD solvation model (water as a solvent) have been assessed for the calculation of the molecular structure and properties of several peptides with the general formulaAc-Lys-(Ala)n-Lys-NH2,withn=0to5  [...].

摘要

结合Def2TZVP基组和SMD溶剂化模型（以水为溶剂），对六种密度泛函（M11、M11L、MN12L、MN12SX、N12和N12SX）进行了评估，以计算几种通式为Ac-Lys-(Ala)n-Lys-NH2（n = 0至5）的肽的分子结构和性质 [...]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3700/6155279/4fbcdc1951fb/molecules-22-00458-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3700/6155279/4fbcdc1951fb/molecules-22-00458-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3700/6155279/4fbcdc1951fb/molecules-22-00458-g001.jpg

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