Hydrogen bond perturbation in hen egg white lysozyme by external electromagnetic fields: A nonequilibrium molecular dynamics study

摘要: Nonequilibrium molecular dynamics simulations of a charge-neutral mutant hen egg white lysozyme have been performed at 300 K and 1 bar in the presence external microwave fields (2.45 to 100 GHz) an rms electric field intensity 0.05 V A(-1). A systematic study was carried out distributions persistence times energies each intraprotein hydrogen bond between breakage reformation, addition overall over 20 ns simulations, vis-a-vis equilibrium, zero-field conditions. It found that localized translational motion for formally charged residues led greater disruption associated bonds, although induced rotational strongly dipolar also degree perturbation. These effects were most apparent solvent exposed exterior lysozyme, which bonds tend be weaker.