Keywords

Atomic Bond Electronegativity Balance Combined With Molecular Force Field Method, Polypeptide Conformation, Anisotropic Polarization, Floating Charge

Abstract

Based on the ABEEM/MM protein floating charge force field model, lone pairs of electrons and charge sites are added to reflect some important anisotropic polarization properties in polypeptides and protein molecules, allowing electron transfer and polarization in non-chemical bond directions. change. Use ab initio calculations to fit model-related parameters. The calculated binding energy, dipole moment, hydrogen bond length and other properties of small molecule clusters are in good agreement with the ab initio calculation results. This classical polarization model force field can repeat the stable conformations of alanine dipeptide, alanine tetrapeptide, and glycine tripeptide under quantum fields. Its stability order is consistent with the precise ab initio calculation results, and its structure and energy properties are relatively good. Previous models have improved to some extent and are better than other force field models.

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Original research done by Zhang Qiang Zhang Xia

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