Compute Protein Charge By ABEEMσπ Model And Parallelized Implementation Of The ABEEMσπ Method

Content:According to density functional theory,the electron density of a system determines all properties of the system.So accurate calculation of charge distributions in a molecular system plays an important role in explaining and predicting its structure and properties.Atom-bond electronegativity equalization methodσπ(ABEEMσπ) model,which is based on Density Functional Theory and Electronegtivity Equalization Method,has gained satisfying results in computing and explaining the relationship between structures and properties of biomacromolecule system.We performed the charge distribution of eight proteins which are 1b03,1e0q, 1i5h,1i6c,1niz,1o6wA01,1o6wA02 and 1tk7 by using ABEEMσπmodel and ab initio HF/STO-3G method.ABEEMπσcharge distributions of eight proteins are in better accord with ab initio HF/STO-3G charge distributions.We have proposed and developed three different parallel programs,which based on ABEEMσπmodel's serial program for more fastly calculating and obtaining the charge distribution of large system.It can be demonstrated from the test time that the parallel ABEEMσπpackages can accurately and more fastly calculate the charge distribution of the macromolecules,especially for the larger macromolecules.