Efficient free energy calculation of water across lipid membranes


An efficient free energy (FE) calculation of a water molecule to go across lipid membranes is presented. Both overlapping distribution and cavity insertion Widom methods are complementarily used. The former is useful for a dense region where water molecules are found, i.e., from the interfacial to bulk water region, while the latter works well in the low… (More)
DOI: 10.1002/jcc.20956


Cite this paper

@article{Shinoda2008EfficientFE, title={Efficient free energy calculation of water across lipid membranes}, author={Keiko Shinoda and Wataru Shinoda and Masuhiro Mikami}, journal={Journal of computational chemistry}, year={2008}, volume={29 12}, pages={1912-8} }