A new method for direct calculation of total energy of protein.
A new scheme is developed for efficient quantum mechanical calculation of total energy of protein based on a recently developed MFCC (molecular fractionation with conjugate caps) approach. In this scheme, the linear-scaling MFCC method is first applied to calculate total electron density of protein. The computed electron density is then employed for direct numerical integration in density functional theory (DFT) to yield total energy of protein, with the kinetic energy obtained by a proposed ansatz. Numerical studies are carried out to calculate torsional energies of two polypeptides using this approach and the energies are shown to be in good agreement with the corresponding full system DFT calculation.
He
Xiao
X
Institute of Theoretical and Computational Chemistry, Nanjing University, Nanjing 210093, China.
Zhang
John Z H
JZ
D008956:Models, Chemical; D010455:Peptides / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
D010455:Peptides