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Energetics of protein backbone hydrogen bonds and their local electrostatic environment

Science China Chemistry 2014年第12期57卷 1708-1715页

作者： DUAN Li L GAO Ya JI Chang G MEI Ye ZHANG Qing G TANG Bo ZHANG John Z.H College of Physics and Electronics Shandong Normal University College of Chemistry Chemical Engineering and Materials Science Collaborative Innovation Center of Functionalized Probes for Chemical Imaging Key Laboratory of Molecular and Nano Probes Ministry of Education Shandong Normal University State Key Laboratory of Precision Spectroscopy Department of Physics Institute of Theoretical and Computational Science East China Normal University NYU-ECNU Center for Computational Chemistry at NYU Shanghai

MD simulation study of several peptides including a polyalanine,a helix(pdb:2I9M),and a leucine zipper were carried out to investigate hydrogen bond energetics using dynamic polarized protein-specific charge(DPPC)to account for the polarization effect in protein *** show that the backbone hydrogen-bond strength is generally correlated with its specific local electrostatic environment,measured by the number of water molecules near the hydrogen bond in the first solvation *** correlation coefficient is found to be 0.89,0.78,and 0.80,respectively,for polyalanine,2I9M protein,and leucine *** the polyalanine,the energies of the backbone hydrogen bonds are very similar to each other due to their similar local electrostatic *** current study helps demonstrate and support the understanding that hydrogen bonds are stronger in a hydrophobic surrounding than in a hydrophilic *** comparison,the result from simulation using standard force field shows a much weaker correlation between hydrogen bond energy and local electrostatic environment due to the lack of polarization effect in the force field.

关键词： dynamic polarized protein-specific charge hydrogen bond polarization hydrophobic hydrophilic lucine zipper MD simulation

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