Enhanced Sampling of Phase Transitions in Coarse-Grained Lipid Bilayers

The Journal of Physical Chemistry. B
David Stelter, Tom Keyes

Abstract

Freezing and melting of dipalmitoylphosphatidylcholine (DPPC) bilayers are simulated in both the explicit (Wet) and implicit solvent (Dry) coarse-grained MARTINI force fields with enhanced sampling, via the isobaric, molecular dynamics version of the generalized replica exchange method (gREM). Phase transitions are described with the entropic viewpoint, based upon the statistical temperature as a function of enthalpy, TS(H) = 1/(dS(H)/dH), where S is the configurational entropy. Bilayer thickness, area per lipid, and the second-rank order parameter (P2) are calculated vs temperature in the transition range. In a 32-lipid Wet MARTINI system, transitions in the lipid and water subsystems are strongly coupled, giving rise to considerable structure in TS(H) and the need to specify the state of the water when reporting a lipid transition temperature. For gel lipid + liquid water → fluid lipid + liquid water, we find 292.4 K. The small system is influenced by finite-size effects, but it is argued that the entropic approach is well suited to revealing them, which will be particularly relevant for studies of finite nanosystems where there is no thermodynamic limit. In a 390-lipid Dry MARTINI system, two-dimensional analogues of the top...Continue Reading

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Citations

Oct 8, 2019·Soft Matter·David Stelter, Tom Keyes
Nov 2, 2018·International Journal of Molecular Sciences·Ashutosh SrivastavaFlorence Tama
Jun 4, 2021·The Journal of Physical Chemistry. B·Pradyumn SharmaK Ganapathy Ayappa
Jul 14, 2021·The Journal of Physical Chemistry. B·Riccardo CapelliGiovanni M Pavan
Dec 14, 2018·Langmuir : the ACS Journal of Surfaces and Colloids·Mark Andrew Borden

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