A Theoretical Study of <i>β</i>-Amino Acid Conformational Energies and S

• 作 者: Victor F. Waingeh Felix N. Nga
• 机 构: SchoolofNaturalSciences,DepartmentofChemistry,DepartmentofChemistryandBiochemistry
• 出 处: 物理化学期刊(英文)
• 发表日期: 2015年4期
• 关键词: Density Functional Theory β-Amino ACIDS Conformational SEARCH Density Functional

The conformations of four β-amino acids in a model peptide environment were investigated using Hartree-Fock (HF) and density functional theory (DFT) methods in gas phase and with solvation. Initial structures were obtained by varying dihedral angles in in