Modification of the CHARMM force field for DMPC lipid bilayer Export

@article{citeulike:3163746, abstract = {The CHARMM force field for DMPC lipids was modified in order to improve agreement with experiment for a number of important properties of hydrated lipid bilayer. The modification consists in introduction of a scaling factor 0.83 for 1-4 electrostatic interactions (between atoms separated by three covalent bonds), which provides correct transgauche ratio in the alkane tails, and recalculation of the headgroup charges on the basis of HF/6-311(d,p) ab-initio computations. Both rigid TIP3P and flexible SPC water models were used with the new lipid model, showing similar results. The new model in a 75 ns simulation has shown a correct value of the area per lipid at zero surface tension, as well as good agreement with the experiment for the electron density, structure factor, and order parameters, including those in the headgroup part of lipids. {\copyright} 2008 Wiley Periodicals, Inc. J Comput Chem, 2008}, address = {Division of Physical Chemistry, Arrhenius Laboratory, Stockholm University, Stockholm, SE-10691, Sweden; Engelhardt Institute of Molecular Biology, Russian Academy of Sciences, Moscow 119991, Russia}, author = {H\"{o}gberg, Carl-Johan and Nikitin, Alexei M. and Lyubartsev, Alexander P.}, citeulike-article-id = {3163746}, citeulike-linkout-0 = {http://dx.doi.org/10.1002/jcc.20974}, citeulike-linkout-1 = {http://www3.interscience.wiley.com/cgi-bin/abstract/119553402/ABSTRACT}, doi = {10.1002/jcc.20974}, journal = {Journal of Computational Chemistry}, keywords = {lipid, lox-1}, number = {14}, pages = {2359--2369}, posted-at = {2008-12-16 10:44:56}, priority = {2}, title = {Modification of the CHARMM force field for DMPC lipid bilayer}, url = {http://dx.doi.org/10.1002/jcc.20974}, volume = {29}, year = {2008} }

TY - JOUR ID - citeulike:3163746 L3 - citeulike-article-id:3163746 N2 - The CHARMM force field for DMPC lipids was modified in order to improve agreement with experiment for a number of important properties of hydrated lipid bilayer. The modification consists in introduction of a scaling factor 0.83 for 1-4 electrostatic interactions (between atoms separated by three covalent bonds), which provides correct transgauche ratio in the alkane tails, and recalculation of the headgroup charges on the basis of HF/6-311(d,p) ab-initio computations. Both rigid TIP3P and flexible SPC water models were used with the new lipid model, showing similar results. The new model in a 75 ns simulation has shown a correct value of the area per lipid at zero surface tension, as well as good agreement with the experiment for the electron density, structure factor, and order parameters, including those in the headgroup part of lipids. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008 IS - 14 JF - Journal of Computational Chemistry AD - Division of Physical Chemistry, Arrhenius Laboratory, Stockholm University, Stockholm, SE-10691, Sweden; Engelhardt Institute of Molecular Biology, Russian Academy of Sciences, Moscow 119991, Russia EP - 2369 TI - Modification of the CHARMM force field for DMPC lipid bilayer VL - 29 SP - 2359 KW - lipid KW - lox-1 AU - Högberg, Carl-Johan AU - Nikitin, Alexei AU - Lyubartsev, Alexander PY - 2008/// UR - http://dx.doi.org/10.1002/jcc.20974 ER -