Lennard-Jones Lattice Summation in Bilayer Simulations Has Critical Effects on Surface Tension and Lipid Properties
2013 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 9, no 8, 3527-3537 p.Article in journal (Refereed) Published
The accuracy of electrostatic interactions in molecular dynamics advanced tremendously with the introduction of particle-mesh Ewald (PME) summation almost 20 years ago. Lattice summation electrostatics is now the de facto standard for most types of biomolecular simulations, and in particular, for lipid bilayers, it has been a critical improvement due to the large charges typically present in zwitterionic lipid headgroups. In contrast, Lennard-Jones interactions have continued to be handled with increasingly longer cutoffs, partly because few alternatives have been available despite significant difficulties in tuning cutoffs and parameters to reproduce lipid properties. Here, we present a new Lennard-Jones PME implementation applied to lipid bilayers. We confirm that long-range contributions are well approximated by dispersion corrections in simple systems such as pentadecane (which makes parameters transferable), but for inhomogeneous and anisotropic systems such as lipid bilayers there are large effects on surface tension, resulting in up to 5.5% deviations in area per lipid and order parameters-far larger than many differences for which reparameterization has been attempted. We further propose an approximation for combination rules in reciprocal space that significantly reduces the computational cost of Lennard-Jones PME and makes accurate treatment of all nonbonded interactions competitive with simulations employing long cutoffs. These results could potentially have broad impact on important applications such as membrane proteins and free energy calculations.
Place, publisher, year, edition, pages
2013. Vol. 9, no 8, 3527-3537 p.
Molecular-Dynamics Simulations, Isotropic Periodic Sum, Particle Mesh Ewald, Atom Force-Field, Electrostatic Interactions, Liquid Water, Potentials, Temperature, Truncation, Parameters
IdentifiersURN: urn:nbn:se:kth:diva-128488DOI: 10.1021/ct400140nISI: 000323193500028ScopusID: 2-s2.0-84882349032OAI: oai:DiVA.org:kth-128488DiVA: diva2:648091
FunderEU, European Research Council, 209825Swedish Foundation for Strategic Research Swedish Research Council, 2010-491 2010-5107Swedish e‐Science Research Center
QC 201309132013-09-132013-09-122016-03-08Bibliographically approved