Electrostatic field-adapted molecular fractionation with conjugated caps for energy calculations of charged biomolecules.
An electrostatic field-adapted molecular fractionation with conjugated caps (EFA-MFCC) approach is implemented for treating macromolecules with several charge centers. The molecular fragmentation is performed in an "electrostatic field," which is described by putting point charges on charge centers, directly affecting the Hamiltonians of both fragments and conjugated caps. So the present method does not need truncation during the calculation of electrostatic interactions. Our test calculations on a series of charged model systems and biological macromolecules using the HF and B3LYP methods have demonstrated that this approach is capable of describing the electronic structure with accuracy comparable to other fragment-based methods. The EFA-MFCC approach is an alternative way for predicting the total energies of charged macromolecules with acyclic, loop, and intersectional loop structures and interaction energies between two molecules.
Department of Chemistry, Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, Nanjing University, Nanjing, 210093, People's Republic of China.
Nan
N
Jiang
Jing
J
Ma
Yuansheng
Y
Jiang
D004574:Electromagnetic Fields; D005998:Glycine / Q000737:chemistry; D008962:Models, Theoretical; D009842:Oligopeptides / Q000737:chemistry*; D055672:Static Electricity; D013816:Thermodynamics
D009842:Oligopeptides; D005998:Glycine