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Cholesterol Induces Specific Spatial and Orientational Order in Cholesterol/Phospholipid Membranes
It is concluded that cholesterol molecules act collectively in lipid membranes, the main reason why the liquid-ordered phase only emerges for Chol concentrations well above 10 mol% where the collective self-organization of Chol molecules emerges spontaneously.
Integration schemes for dissipative particle dynamics simulations: From softly interacting systems towards hybrid models
We examine the performance of various commonly used integration schemes in dissipative particle dynamics simulations. We consider this issue using three different model systems, which characterize a…
Under the influence of alcohol: the effect of ethanol and methanol on lipid bilayers.
Hydrogen-bonding analysis reveals that a large fraction of ethanols is involved in hydrogen bonds with lipids, which is intimately coupled to the ordering of hydrocarbon chains: it is found that binding to an ethanol decreases the order of the chains.
Molecular dynamics simulations of lipid bilayers: major artifacts due to truncating electrostatic interactions.
Cationic DMPC/DMTAP lipid bilayers: molecular dynamics study.
- A. A. Gurtovenko, M. Patra, M. Karttunen, I. Vattulainen
- ChemistryBiophysical journal
- 16 December 2003
This work employs molecular dynamics simulations for a detailed atomistic study of lipid bilayers consisting of a mixture of cationic dimyristoyltrimethylammonium propane (DMTAP) and zwitterionic phosphatidylcholine (DMPC) and shows that the area per lipid has a pronounced nonmonotonic dependence on the DMTAP concentration, with a minimum around the point of equimolar DMPC/DMT AP mixture.
Control of calcium oxalate crystal growth by face-specific adsorption of an osteopontin phosphopeptide.
- B. Grohe, Jason O'young, G. Hunter
- Materials ScienceJournal of the American Chemical Society
- 10 November 2007
It is proposed that the formation of close-range, stable, and face-specific interactions is a key factor in the ability of phosphoproteins to regulate biomineralization processes.
Role of glycolipids in lipid rafts: a view through atomistic molecular dynamics simulations with galactosylceramide.
- Anette Hall, T. Róg, M. Karttunen, I. Vattulainen
- Biology, ChemistryThe journal of physical chemistry. B
- 24 May 2010
Whereas the thickness of raft membranes is clearly increased by the addition of GalCer, the average area per lipid and lipid conformational order remain virtually unchanged, and notable changes are observed in lateral diffusion of the raft lipids.
Stencils with isotropic discretization error for differential operators
We derive stencils, i.e., difference schemes, for differential operators for which the discretization error becomes isotropic in the lowest order. We treat the Laplacian, Bilaplacian (= biharmonic…
Novel Methods in Soft Matter Simulations
Soft matter and biological systems pose many challenges for theoretical, experimental and computational research. From the computational point of view, these many-body systems cover variations in…
Multiscale modeling of emergent materials: biological and soft matter.
- T. Murtola, A. Bunker, I. Vattulainen, M. Deserno, M. Karttunen
- PhysicsPhysical chemistry chemical physics : PCCP
- 10 March 2009
This review of current related issues in multiscale modeling of soft and biological matter focuses on solvent-free modeling which offers a different route to coarse graining by integrating out the degrees of freedom associated with solvent.