Protein-Drug Interactions with Effective Polarization in Polarizable Water: Oxime Unbinding from AChE Gorge.

Abstract

Despite the fact that polarizability of water is different in the bulk and in protein, simulations of protein-ligand complexes are mostly carried out in nonpolarizable water media. We present oxime (HI-6) unbinding from the active site gorge of AChE, known to be strongly influenced by intermolecular cation-π, hydrogen bridge (HB) and water bridge (WB… (More)
DOI: 10.1021/acs.jpcb.5b08930

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Cite this paper

@article{Pathak2015ProteinDrugIW, title={Protein-Drug Interactions with Effective Polarization in Polarizable Water: Oxime Unbinding from AChE Gorge.}, author={Arup Kumar Pathak and Tusar Bandyopadhyay}, journal={The journal of physical chemistry. B}, year={2015}, volume={119 45}, pages={14460-71} }