The benchmark ab initio computation of interaction energies for β-trypsin/benzamidine binding at Hartree-Fock level was reported. Thus, the full ab initio computation was made possible by applying a recently developed molecular fractionation with conjugate caps (MFCC) method. The MFCC method was linear scaling, computationally efficient, and particularly suitable for calculating interaction energy of biopolymers on multiprocessor computer systems.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry