ORCID Profile
0000-0002-2427-7392
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Publisher: American Chemical Society (ACS)
Date: 30-12-2022
Abstract: The mechanism by which cryosolvents such as alcohols modify and penetrate cell membranes as a function of their concentration and hydration state remains poorly understood. We conducted molecular dynamics simulations of 1,2-dioleoyl-
Publisher: Informa UK Limited
Date: 24-12-2013
Publisher: American Chemical Society (ACS)
Date: 11-01-2019
DOI: 10.1021/ACS.LANGMUIR.8B03212
Abstract: Biophysical studies of model cell membranes at full and low hydration are usually carried out using scattering measurements on multi-bilayer systems. Molecular simulations of lipid bilayers aimed at reproducing those experimental conditions are usually conducted using single bilayers with different amounts of water. These simulation conditions may lead to artifacts arising from size effects and self-interactions because of periodic boundary conditions. We have tested the influence of the size and number of bilayers on membrane properties using the Lipid14 force field for lipids in molecular dynamics simulations of 1,2-dioleoyl- sn-glycero-3-phosphocholine bilayers at full hydration (44 water molecules per lipid), low hydration (18 water molecules per lipid), and dehydration (9 water molecules per lipid). A number of additional simulations were conducted with the Slipids force field for comparison. We have found that the average area per lipid (APL), thickness, mass density profiles, and acyl tail order parameters are insensitive to the size and the number of bilayers for all hydration states. The Lipid14 force field can also successfully reproduce the experimentally observed decrease in APL and corresponding increase in bilayer thickness upon dehydration, reflecting the increase in ordering as the system becomes more gel-like. Additionally, decreasing hydration levels were associated with a trend away from normal lateral diffusion and toward more subdiffusive regimes across both force fields. In summary, at least for the Lipid14 force field, the use of a single bilayer with 128 phospholipid molecules provides an adequate representation of multi-bilayer systems at varying levels of hydration.
Publisher: Wiley
Date: 08-06-2012
DOI: 10.1002/JCC.23035
Abstract: We present a new version of the program package nMoldyn, which has been originally developed for a neutron-scattering oriented analysis of molecular dynamics simulations of macromolecular systems (Kneller et al., Comput. Phys. Commun. 1995, 91, 191) and was later rewritten to include in-depth time series analyses and a graphical user interface (Rog et al., J. Comput. Chem. 2003, 24, 657). The main improvement in this new version and the focus of this article are the parallelization of all the analysis algorithms for use on multicore desktop computers as well as distributed-memory computing clusters. The parallelization is based on a task farming approach which maintains a simple program structure permitting easy modification and extension of the code to integrate new analysis methods.
Publisher: American Chemical Society (ACS)
Date: 12-11-2019
DOI: 10.1021/ACS.LANGMUIR.9B03086
Abstract: Sugar-membrane interactions are believed to be responsible for cell preservation during desiccation and freezing, but the molecular mechanism by which they achieve this is still not well understood. The associated decrease of the main phase transition temperature of phospholipid bilayers is explained by two opposing views on the matter: the direct sugar-phospholipid interaction at the bilayer interface (water replacement hypothesis) and an entropy-driven phase transition with sugar molecules concentrating away from the lipid interface (hydration forces explanation). Both mechanisms are supported by experiments but molecular dynamics (MD) simulations have overwhelmingly shown the occurrence of direct sugar-phospholipid interactions. We have performed MD simulations of 1,2-dioleoyl-
Publisher: AIP Publishing
Date: 20-11-2015
DOI: 10.1063/1.4936129
Abstract: Anomalous diffusion processes are usually detected by analyzing the time-dependent mean square displacement of the diffusing particles. The latter evolves asymptotically as W(t) ∼ 2Dαtα, where Dα is the fractional diffusion constant and 0 & α & 2. In this article we show that both Dα and α can also be extracted from the low-frequency Fourier spectrum of the corresponding velocity autocorrelation function. This offers a simple method for the interpretation of quasielastic neutron scattering spectra from complex (bio)molecular systems, in which subdiffusive transport is frequently encountered. The approach is illustrated and validated by analyzing molecular dynamics simulations of molecular diffusion in a lipid POPC bilayer.
Publisher: American Chemical Society (ACS)
Date: 28-03-2022
Abstract: The potentially damaging action of dimethyl sulfoxide (DMSO) on phospholipid bilayers remains a matter of controversy. We have conducted a series of long-scale molecular dynamics simulations of 1,2-dioleoyl-
No related grants have been discovered for Slawomir Stachura.