Gibbs Free energy (ΔG) is calculated as a sum of six energy terms of dispersion/repulsion, hydrogen bonding, electrostatic interactions, deviation from covalent geometry, internal ligand torsional constraints, and desolvation effects.
An electrostatic repulsive force prevents coagulation as the deviation from the PZC increases.
When the distance exceeds 200 nm, the electrostatic force ratio decreases gradually and the deviation shows an enlarging trend.
Prediction of small molecule-enzyme complex stability, the quantitative analysis for nonbonded intermolecular interactions (H-bonds, transition metal, water bridges, hydrophobic and electrostatic interactions), and the RMSD (Root Mean Square Deviation) were calculated and visualized using several tools implemented in MOE suite [ 37].
With the help of numerical examples, we validate the accuracy of the numerical method and show that electrostatic correlations and fluctuations could lead to a large deviation from the classical Poisson Boltzmann equation with the increase of the coupling parameter.
Potential energy, electrostatic energy, van der Waals energy, and root mean square deviation (RMSD) gradient were checked for the core protein before and after minimization.
Even a 30° deviation from the structurally preferred orientation incurs punishingly high electrostatic repulsion (∼30 kJ/mol) from neighboring membranes.
THEMATICS, for Theoretical Microscopic Anomalous Titration Curve Shapes (Wei et al., 2007), uses computed electrostatic properties and identifies functionally important ionizable residues based on their deviation from Henderson–Hasselbalch (H H) titration behavior.
Although the introduction of electrostatic interactions decreased the reduced elastic modulus at low swelling degree, the deviation from Gaussian elasticity due to finite chain extensibility was clearly detected at higher ionic comonomer concentration in which the reduced modulus increases with increasing swelling.
The second reason for deviation of solvation energy from the simple picture of continuum electrostatics lies in the preferable orientation of water molecules with H atoms towards the neutral solute creating a positive intraphase potential.
