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Modeling the electrostatic potential of asymmetric lipopolysaccharide membranes: The MEMPOT algorithm implemented in DelPhi

Roberta P. Dias, Lin Li, Thereza A. Soares, Emil Alexov
2014 Journal of Computational Chemistry  
For the purpose of this investigation, a new tool for modeling the electrostatic potential profile along the axis normal to the membrane, MEMPOT, was developed and implemented in DelPhi.  ...  the presence of Ca 2+ ions which overcompensate for the negative potential created by lipid phosphate groups; and (b) correct modeling of the electrostatic potential profile across the membrane requires  ...  The Delphi program with newly developed MEMPOT routine is freely available for download from We thank Shannon Stefl for proofreading the manuscript.  ... 
doi:10.1002/jcc.23632 pmid:24799021 pmcid:PMC4057312 fatcat:2hbdiedm4reojoh5ezxqiaaqbi