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10.1063/1.4893965 http://scihub22266oqcxt.onion/10.1063/1.4893965 C4162907!4162907!25217953     free     free     free Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Chem+Phys 2014 ; 141 (10): ä Nephropedia Template TP {{tp|p=25217953|t=2014. Effects of truncating van der Waals interactions in lipid bilayer simulations |pdf=|usr=}}{{25217953}} gab.com Text Effects of truncating van der Waals interactions in lipid bilayer simulations JO: J Chem Phys http://www.kidney.de/pget.php?&tw=1&pmid=25217953 #FOAvip In membrane simulations, it is known that truncating electrostatic interactions results in artificial ordering of lipids at the truncation distance. However, less attention has been paid to the effect of truncating van der Waals (VDW) interactions. Since the VDW potential decays as r?6, it is frequently neglected beyond a cutoff of around 1?nm. In some cases, analytical dispersion corrections appropriate for isotropic systems are applied to the pressure and the potential energy. In this work, we systematically study the effect of truncating VDW interactions at different cutoffs in 1,2-Dipalmitoyl-sn-glycero-3-phosphocholine bilayers with the Berger force field. We show that the area per lipid decreases systematically when the VDW cutoff (rc) increases. This dependence persists even when dispersion corrections are applied. Since the analytical form of the dispersion correction is only appropriate for isotropic systems, we suggest that a long VDW cutoff should be used in preference over a short VDW cutoff. To determine the appropriate cutoff, we simulate liquid pentadecane with the Berger parameters and find that rc ? 1.4 nm is sufficient to reproduce the density and the heat of vaporization of pentadecane. Bilayers simulated with rc ? 1.4 nm show an improved agreement with experiments in both the form factors and the deuterium order parameters. Finally, we report that the VDW cutoff has a significant impact on the lipid flip-flop energetics and an inappropriate short VDW cutoff results in a bilayer that is prone to form water defects across the bilayer. Twit Text FOAVip Effects of truncating van der Waals interactions in lipid bilayer simulations ????J Chem Phys http://www.kidney.de/pget.php?&tw=1&pmid=25217953 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=25217953 #FOAvip English Wikipedia <ref>{{Cite pmid|25217953}}</ref> Effects of truncating van der Waals interactions in lipid bilayer simulations #MMPMID25217953 Huang K; García AE J Chem Phys 2014[Sep]; 141 (10): ä PMID25217953show ga In membrane simulations, it is known that truncating electrostatic interactions results in artificial ordering of lipids at the truncation distance. However, less attention has been paid to the effect of truncating van der Waals (VDW) interactions. Since the VDW potential decays as r?6, it is frequently neglected beyond a cutoff of around 1?nm. In some cases, analytical dispersion corrections appropriate for isotropic systems are applied to the pressure and the potential energy. In this work, we systematically study the effect of truncating VDW interactions at different cutoffs in 1,2-Dipalmitoyl-sn-glycero-3-phosphocholine bilayers with the Berger force field. We show that the area per lipid decreases systematically when the VDW cutoff (rc) increases. This dependence persists even when dispersion corrections are applied. Since the analytical form of the dispersion correction is only appropriate for isotropic systems, we suggest that a long VDW cutoff should be used in preference over a short VDW cutoff. To determine the appropriate cutoff, we simulate liquid pentadecane with the Berger parameters and find that rc ? 1.4 nm is sufficient to reproduce the density and the heat of vaporization of pentadecane. Bilayers simulated with rc ? 1.4 nm show an improved agreement with experiments in both the form factors and the deuterium order parameters. Finally, we report that the VDW cutoff has a significant impact on the lipid flip-flop energetics and an inappropriate short VDW cutoff results in a bilayer that is prone to form water defects across the bilayer. äEffects of truncating van der Waals interactions in lipid bilayer simu(epmc).pdf DeepDyve Pubget Overpricing