A quantum mechanical computational method for modeling electrostatic and solvation effects of protein.

ABSTRACT: An efficient computational approach for modeling protein electrostatic is developed according to static point-charge model distributions based on the linear-scaling EE-GMFCC (electrostatically embedded generalized molecular fractionation with conjugate caps) quantum mechanical (QM) method. In this approach, the Electrostatic-Potential atomic charges are obtained from ab initio calculation of protein, both polarization and charge transfer effect are taken into consideration. This approach shows a significant improvement in the description of electrostatic potential and solvation energy of proteins comparing with current popular molecular mechanics (MM) force fields. Therefore, it has gorgeous prospect in many applications, including accurate calculations of electric field or vibrational Sta

SUBMITTER: Wang X 

PROVIDER: S-EPMC5882933 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature