The DOI matches its Crossref record; 20 of the 20 references it cites were found in a registry or an index.
Molecular Dynamics Simulations of Dodecylphosphocholine Micelles at Three Different Aggregate Sizes: Micellar Structure and Chain Relaxation
Abstract
We simulated micelles of 40 (M40), 54 (M54), and 65 (M65) dodecylphosphocholine (DPC) lipids in water for up to 15 ns and analyzed the system energetics, structure of the water/lipid interface, structure and dynamics of the lipid tails, and overall size and shape of the micelles. M54 and M65 are similar, being mostly spherical in shape with comparable tail order parameters, atom distributions, and solvent accessible areas, whereas M40 assumes a prolate ellipsoid shape with a larger hydrophobic solvent accessible area per lipid and more restricted lipid packing. A comparison of the lipid chain structure and dynamics with those of decane and dipalmitoylphosphatidylcholine (DPPC) shows that the trans dihedral fractions are comparable, but that the dihedral transition rate is considerably slower in the micelles than in decane or DPPC, in agreement with a previous simulation of the sodium dodecyl sulfate micelle but in contrast with a recent simulation of DPC. The relaxation behavior of the CH 2 segments in the lipid chains is complex, and the overall and internal motions of the lipids cannot be separated. The full orientational autocorrelation function of the CH vectors is calculated and found to decay to zero within a few nanoseconds, which is fast compared to overall micellar rotation. From a direct calculation of the spectral densities, 13 C T 1 and T 2 relaxation times of the tail carbons are calculated and found to agree well with experimental measurements for the lipid chain carbons, but less well for the headgroup.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Ryckaert, J.-P., Ciccotti, G., & Berendsen, H. J. C. (1977) · Journal of Computational Physics · doi:10.1016/0021-9991(77)90098-5 · Cited by 21,239
Self-citationLINCS: A linear constraint solver for molecular simulations
Hess, B., Bekker, H., Berendsen, H. J. C., & Fraaije, J. G. E. M. (1997) · Journal of Computational Chemistry · doi:10.1002/(sici)1096-987x(199709)18:12<1463::aid-jcc4>3.0.co;2-h · Cited by 18,260
Self-citationSettle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models
Miyamoto, S., & Kollman, P. A. (1992) · Journal of Computational Chemistry · doi:10.1002/jcc.540130805 · Cited by 7,344
Interaction Models for Water in Relation to Protein Hydration
Berendsen, H. J. C., Postma, J. P. M., van Gunsteren, W. F., & Hermans, J. (1981) · The Jerusalem Symposia on Quantum Chemistry and Biochemistry · doi:10.1007/978-94-015-7658-1_21 · Cited by 5,654
Self-citationNicholls, A., Sharp, K. A., & Honig, B. (1991) · Proteins: Structure, Function, and Bioinformatics · doi:10.1002/prot.340110407 · Cited by 5,240
Lipari, G., & Szabo, A. (1982) · Journal of the American Chemical Society · doi:10.1021/ja00381a009 · Cited by 3,777
Lipari, G., & Szabo, A. (1982) · Journal of the American Chemical Society · doi:10.1021/ja00381a010 · Cited by 1,837
Improving efficiency of large time-scale molecular dynamics simulations of hydrogen-rich systems
Feenstra, K. A., Hess, B., & Berendsen, H. J. C. (1999) · Journal of Computational Chemistry · doi:10.1002/(sici)1096-987x(199906)20:8<786::aid-jcc5>3.0.co;2-b · Cited by 859
Self-citation(1981) · The Jerusalem Symposia on Quantum Chemistry and Biochemistry · doi:10.1007/978-94-015-7658-1 · Cited by 798
A computer perspective of membranes: molecular dynamics studies of lipid bilayer systems
Tieleman, D. P., Marrink, S. J., & Berendsen, H. J. C. (1997) · Biochimica et Biophysica Acta (BBA) - Reviews on Biomembranes · doi:10.1016/s0304-4157(97)00008-7 · Cited by 770
Self-citationCevc, G. (1990) · Biochimica et Biophysica Acta (BBA) - Reviews on Biomembranes · doi:10.1016/0304-4157(90)90015-5 · Cited by 522
Tieleman, D. P., & Berendsen, H. J. C. (1996) · The Journal of Chemical Physics · doi:10.1063/1.472323 · Cited by 506
Self-citationNagle, J. F., Zhang, R., Tristram-Nagle, S., Sun, W., Petrache, H. I., & Suter, R. M. (1996) · Biophysical Journal · doi:10.1016/s0006-3495(96)79701-1 · Cited by 472
Venable, R. M., Zhang, Y., Hardy, B. J., & Pastor, R. W. (1993) · Science · doi:10.1126/science.8211140 · Cited by 358
Membrane simulations: bigger and better?
Forrest, L. (2000) · Current Opinion in Structural Biology · doi:10.1016/s0959-440x(00)00066-x · Cited by 168
The Use of Dodecylphosphocholine Micelles in Solution NMR
Kallick, D. A., Tessmer, M. R., Watts, C. R., & Li, C. Y. (1995) · Journal of Magnetic Resonance Series B · doi:10.1006/jmrb.1995.1146 · Cited by 155
Ackerman, A. S., Toon, O. B., & Hobbs, P. V. (1993) · Science · doi:10.1126/science.262.5131.226 · Cited by 127
Molecular dynamics simulations of Leu-enkephalin in water and DMSO
van der Spoel, D., & Berendsen, H. J. C. (1997) · Biophysical Journal · doi:10.1016/s0006-3495(97)78847-7 · Cited by 126
Self-citationThe interaction of β-amyloid protein fragment (12-28) with lipid environments
Fletcher, T. G., & Keire, D. A. (1997) · Protein Science · doi:10.1002/pro.5560060316 · Cited by 50
Dauplais, M., Neumann, J., Pinkasfeld, S., Ménèz, A., & Roumestand, C. (1995) · European Journal of Biochemistry · doi:10.1111/j.1432-1033.1995.tb20553.x · Cited by 50
Cited by
GROMACS: Fast, flexible, and free
Van Der Spoel, D., Lindahl, E., Hess, B., Groenhof, G., Mark, A. E., & Berendsen, H. J. C. (2005) · Journal of Computational Chemistry · doi:10.1002/jcc.20291 · Cited by 19,182
Self-citationCoarse Grained Model for Semiquantitative Lipid Simulations
Marrink, S. J., de Vries, A. H., & Mark, A. E. (2004) · The Journal of Physical Chemistry B · doi:10.1021/jp036508g · Cited by 2,257
Detergents as Tools in Membrane Biochemistry
Garavito, R. M., & Ferguson-Miller, S. (2001) · Journal of Biological Chemistry · doi:10.1074/jbc.r100031200 · Cited by 560
Importance of Micellar Kinetics in Relation to Technological Processes
Patist, A., Kanicky, J. R., Shukla, P. K., & Shah, D. O. (2002) · Journal of Colloid and Interface Science · doi:10.1006/jcis.2001.7955 · Cited by 255
The Structure of Zwitterionic Phosphocholine Surfactant Monolayers
Yaseen, M., Lu, J. R., Webster, J. R. P., & Penfold, J. (2006) · Langmuir · doi:10.1021/la053316z · Cited by 92
Metadata
- Authors
- Tieleman, D. P., van der Spoel, D., & Berendsen, H. J. C.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2000-06-17
- Volume
- 104
- Issue
- 27
- Pages
- 6380-6388
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2124347634
- Cited by
- 288
- References
- 20
- FWCI
- 2.70
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
