Hybridization-displaced charges for amino-acids: a new model using two point charges per atom along with bond-center charges

被引:8
作者
Agnihotri, Neha [1 ]
Mishra, P. C. [1 ]
机构
[1] Banaras Hindu Univ, Dept Phys, Varanasi 221005, Uttar Pradesh, India
关键词
Atomic orbital hybridization; Charge distribution; Dipole moment; Hybridization-displaced charges; Molecular electrostatic potential; MOLECULAR ELECTROSTATIC POTENTIALS; DENSITY; DISTRIBUTIONS;
D O I
10.1007/s00894-010-0845-y
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
A new charge distribution is proposed for the amino acids where each atom is associated with two point charges while each bond center is associated with one point charge. Centroids of charges arising due to atomic orbital hybridization called hybridization-displaced charges (HDC) and those located at the atomic sites and bond centers obtained by a modified form of the Mulliken scheme were combined. The density matrix calculations required for this analysis were performed at the B3LYP/6-31G** level of density functional theory. The combination of HDC centroids with the modified Mulliken charges was found to yield dipole moments and surface molecular electrostatic potentials (MEP) of the amino acids in good agreement with those obtained by rigorous DFT calculations or those obtained using the MEP-fitted CHelpG charges. This study shows that the combination of HDC centroids with the modified Mulliken charges is significantly superior to the conventional Mulliken charges.
引用
收藏
页码:1435 / 1444
页数:10
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