Publications
2020
Patmanidis,
I., de Vries, A. H., Wassenaar, T.
A., Wang, W., Portale, G., & Marrink,
S. J. (2020). Structural characterization of
supramolecular hollow nanotubes with atomistic simulations and
SAXS. PPCP : Physical Chemistry Chemical
Physics, [D0CP03282D]. https://doi.org/10.1039/d0cp03282d
Alessandri,
R., Sami, S., Barnoud, J., de Vries, A.
H., Marrink, S. J., & Havenith, R. W.
A. (2020). Resolving Donor-Acceptor Interfaces and
Charge Carrier Energy Levels of Organic Semiconductors with Polar
Side Chains. Advanced Functional
Materials, [2004799]. https://doi.org/10.1002/adfm.202004799
Maity,
S., Ottelé, J., Santiago, G.
M., Frederix, P. W. J. M., Kroon, P., Markovitch,
O., ... Roos, W. H. (2020). Caught in the
Act: Mechanistic Insight into Supramolecular Polymerization-Driven
Self-Replication from Real-Time Visualization.
Journal of the American Chemical Society,
142(32), 13709-13717. https://doi.org/10.1021/jacs.0c02635
Souza,
P. C. T., Thallmair, S., Conflitti, P.,
Ramírez-Palacios, C., Alessandri, R., Raniolo,
S., ... Marrink, S. J. (2020). Protein-ligand
binding with the coarse-grained Martini model.
Nature Communications, 11(1),
[3714]. https://doi.org/10.1038/s41467-020-17437-5
Grünewald,
F., Souza, P. C. T., Abdizadeh,
H., Barnoud, J., de Vries, A. H., &
Marrink, S. J. (2020). Titratable Martini model for
constant pH simulations. The Journal of Chemical
Physics, 153(2), [024118]. https://doi.org/10.1063/5.0014258
Su,
J., Marrink, S. J., & Melo, M. N. (2020).
Localization Preference of Antimicrobial Peptides on
Liquid-Disordered Membrane Domains. Frontiers in
Cell and Developmental Biology, 8,
[fcell.2020.00350]. https://doi.org/10.3389/fcell.2020.00350
Liu,
Y., De Vries, A. H., Barnoud, J., Pezeshkian,
W., Melcr, J., & Marrink, S.
J. (2020). Dual Resolution Membrane Simulations Using
Virtual Sites. The Journal of Physical Chemistry.
B: Materials, Surfaces, Interfaces, & Biophysical,
124(19), 3944-3953. https://doi.org/10.1021/acs.jpcb.0c01842
Pezeshkian,
W., König, M., Wassenaar, T.
A., & Marrink, S. J. (2020).
Backmapping triangulated surfaces to coarse-grained membrane
models. Nature Communications,
11(1), [2296]. https://doi.org/10.1038/s41467-020-16094-y
Khan,
H. M., Telles de Souza, P. C., Thallmair,
S., Barnoud, J., De Vries, A. H.,
Marrink, S. J., & Reuter, N. (2020). Capturing
Choline–Aromatics Cation−π Interactions in the
MARTINI Force Field. Journal of Chemical Theory
and Computation, 16(4), 2550-2560. https://doi.org/10.1021/acs.jctc.9b01194
Bruininks,
B. M., Souza, P. C., Ingolfsson, H.,
& Marrink, S. J. (2020). A molecular view on the
escape of lipoplexed DNA from the endosome.
eLife, 9, [e52012]. https://doi.org/10.7554/eLife.52012
Liguori,
N., Croce, R., Marrink, S. J., & Thallmair,
S. (2020). Molecular dynamics simulations in
photosynthesis. Photosynthesis
Research. https://doi.org/10.1007/s11120-020-00741-y
Faustino,
I., Abdizadeh, H., Souza, P. C.
T., Jeucken, A., Stanek, W. K., Guskov,
A., ... Marrink, S. (2020). Membrane
mediated toppling mechanism of the folate energy coupling factor
transporter. Nature Communications,
11, [1763]. https://doi.org/10.1038/s41467-020-15554
Sun,
F., Schroer, C. F. E., Palacios, C. R.,
Xu, L., Luo, S-Z., & Marrink, S. J. (2020).
Molecular mechanism for bidirectional regulation of CD44 for
lipid raft affiliation by palmitoylations and PIP2.
PLoS Computational Biology, 16(4),
[e1007777]. https://doi.org/10.1371/journal.pcbi.1007777
Schroer,
C. F. E., Baldauf, L., van Buren, L., Wassenaar, T.
A., Melo, M. N., Koenderink, G. H., & Marrink, S.
J. (2020). Charge-dependent interactions of monomeric
and filamentous actin with lipid bilayers.
Proceedings of the National Academy of Sciences of the
United States of America, 117(11), 5861-5872.
[pnas.1914884117]. https://doi.org/10.1073/pnas.1914884117
Draper,
E. R., Dietrich, B., McAuluy, K., Brasnett, C., Abdizadeh,
H., Patmanidis, I., ... Adams, D. J. (2020).
Using Small-Angle Scattering and Contrast Matching to
Understand Molecular Packing in Low Molecular Weight Gels.
Matter, 2(3), 764-778. https://doi.org/10.1016/j.matt.2019.12.028
Zhou,
Q., Chen, J., Luan, Y., Vainikka, P. A.,
Thallmair, S., Marrink, S. J., ... van
Rijn, P. (2020). Unidirectional rotating molecular
motors dynamically interact with adsorbed proteins to direct the
fate of mesenchymal stem cells. Science
Advances, 6(5), [eaay2756]. https://doi.org/10.1126/sciadv.aay2756
Liu,
Y., Pezeshkian, W., Barnoud, J., De Vries, A.
H., & Marrink, S. J. (2020). Coupling
Coarse-Grained to Fine-Grained Models via Hamiltonian Replica
Exchange. Journal of Chemical Theory and
Computation, 16(8), 5313-5322.
[acs.jctc.0c00429]. https://doi.org/10.1021/acs.jctc.0c00429
2019
Souza,
P. C. T., Thallmair, S., Marrink, S.
J., & Mera-Adasme, R. (2019). An Allosteric
Pathway in Copper, Zinc Superoxide Dismutase Unravels the Molecular
Mechanism of the G93A Amyotrophic Lateral Sclerosis-Linked
Mutation. JOURNAL OF PHYSICAL CHEMISTRY
LETTERS, 10(24), 7740-7744. https://doi.org/10.1021/acs.jpclett.9b02868
Koch,
S., Exterkate, M., López, C. A., Patro, M.,
Marrink, S. J., & Driessen, A. J. M.
(2019). Two distinct anionic phospholipid-dependent events
involved in SecA-mediated protein translocation.
Biochimica et Biophysica Acta - Biomembranes,
1861(11), [183035]. https://doi.org/10.1016/j.bbamem.2019.183035
Liu,
Y., Barnoud, J., & Marrink, S. J. (2019).
Gangliosides Destabilize Lipid Phase Separation in
Multicomponent Membranes. Biophysical
Journal, 117(7), 1215-1223. https://doi.org/10.1016/j.bpj.2019.08.037
Gholamjani
Moghaddam, K., de Vries, A., Marrink, S.
J., & Faraji, S. (2019). Binding of
quinazolinones to c-KIT G-quadruplex; an interplay between hydrogen
bonding and π-π stacking. Biophysical
Chemistry, 253, [106220]. https://doi.org/10.1016/j.bpc.2019.106220
Newe,
A., Rzeniewicz, K., Konig, M., Schroer, C. F.
E., Joachim, J., Rey-Gallardo, A., ... Ivetic, A. (2019).
Serine Phosphorylation of L-Selectin Regulates ERM Binding,
Clustering, and Monocyte Protrusion in Transendothelial
Migration. Frontiers in Immunology,
10, [2227]. https://doi.org/10.3389/fimmu.2019.02227
Alessandri,
R., Souza, P. C. T., Thallmair, S., Melo,
M. N., De Vries, A. H., & Marrink, S. J. (2019).
Pitfalls of the Martini Model. Journal of
Chemical Theory and Computation, 15(10),
5448-5460. [acs.jctc.9b00473]. https://doi.org/10.26434/chemrxiv.8113172
Pezeshkian,
W., König, M., Marrink, S.
J., & Ipsen, J. H. (2019). A Multi-Scale Approach
to Membrane Remodeling Processes. Frontiers in
Molecular Biosciences, 6, [59]. https://doi.org/10.3389/fmolb.2019.00059
Piskorz,
T. K., Gobbo, C., Marrink, S. J., De Feyter, S.,
de Vries, A. H., & van Esch, J. H. (2019).
Nucleation Mechanisms of Self-Assembled Physisorbed
Monolayers on Graphite. Journal of Physical
Chemistry C, 123(28), 17510-17520. https://doi.org/10.1021/acs.jpcc.9b01234
Marrink,
S. J., Corradi, V., Souza, P. C. T.,
Ingólfsson, H. I., Tieleman, D. P., & Sansom, M. S. P.
(2019). Computational Modeling of Realistic Cell
Membranes. Chemical reviews,
119(9), 6184-6226. https://doi.org/10.1021/acs.chemrev.8b00460
Corradi,
V., Sejdiu, B. I., Mesa-Galloso, H., Abdizadeh, H.,
Noskov, S. Y., Marrink, S. J., & Tieleman, D. P.
(2019). Emerging Diversity in Lipid-Protein
Interactions. Chemical reviews,
119(9), 5775-5848. https://doi.org/10.1021/acs.chemrev.8b00451
Dadsena,
S., Bockelmann, S., Mina, J. G. M., Hassan, D. G., Korneev, S.,
Razzera, G., ... Holthuis, J. C. M. (2019). Ceramides bind
VDAC2 to trigger mitochondrial apoptosis. Nature
Communications, 10(1), [1832]. https://doi.org/10.1038/s41467-019-09654-4
Zavadlav,
J., Marrink, S. J., & Praprotnik, M. (2019).
SWINGER: A clustering algorithm for concurrent coupling of
atomistic and supramolecular liquids. Interface
Focus, 9(3), [20180075]. https://doi.org/10.1098/rsfs.2018.0075
Thallmair,
S., & Marrink, S. (2019). Chromophore
arrangement in light-harvesting complex II influenced by the
protein dynamics on the microsecond time scale. In XXI
International Conference on Ultrafast Phenomena 2018 (UP 2018)
(Vol. 205). [09039] (EPJ Web of Conferences). EPJ Web of
Conferences. https://doi.org/10.1051/epjconf/201920509039
Thallmair,
S., Vainikka, P. A., & Marrink, S. J.
(2019). Lipid Fingerprints and Cofactor Dynamics of
Light-Harvesting Complex II in Different Membranes.
Biophysical Journal, 116(8),
1446-1455. [j.bpj.2019.03.009]. https://doi.org/10.1016/j.bpj.2019.03.009
Price,
C. E., Branco Dos Santos, F., Hesseling, A., Uusitalo, J. J.,
Bachmann, H., Benavente, V., ... Kuipers, O. P.
(2019). Adaption to glucose limitation is modulated by the
pleotropic regulator CcpA, independent of selection pressure
strength. BMC Evolutionary Biology,
19(1), [15]. https://doi.org/10.1186/s12862-018-1331-x
Bruininks,
B. M. H., Souza, P. C. T., & Marrink,
S. J. (2019). A Practical View of the Martini Force
Field. In M. Bonomi, & C. Camilloni (Eds.),
Biomolecular Simulations: Methods in Molecular Biology
(pp. 105-127). (Methods in Molecular Biology; Vol. 2022). Humana,
NY: SPRINGER. https://doi.org/10.1007/978-1-4939-9608-7_5
Verkhnyatskaya,
S. A., de Vries, A. H., Douma-de Vries,
E., Sneep, R. J. L., & Walvoort, M. T.
C. (2019). Direct and Regioselective
Di-alpha-fucosylation on the Secondary Rim of beta-Cyclodextrin:
Cover Profile. Chemistry,
25(27), 6649-6649. https://doi.org/10.1002/chem.201901257
Verkhnyatskaya,
S. A., de Vries, A. H., Douma-de Vries,
E., Sneep, E. J. L., & Walvoort, M. T.
C. (2019). Direct and Regioselective
Di-alpha-fucosylation on the Secondary Rim of
beta-Cyclodextrin. Chemistry,
25(27), 6722-6727. https://doi.org/10.1002/chem.201806090
Molenaar,
M. R., Jeucken, A., Wassenaar, T. A., van
de Lest, C. H. A., Brouwers, J. F., & Helms, J. B. (2019).
LION/web: a web-based ontology enrichment tool for lipidomic
data analysis. Gigascience,
8(6), [061]. https://doi.org/10.1093/gigascience/giz061
2018
Friedman,
R., Khalid, S., Aponte-Santamaría, C., Arutyunova, E., Becker,
M., Boyd, K. J., ... Domene, C. (2018). Understanding
Conformational Dynamics of Complex Lipid Mixtures Relevant to
Biology. Journal of membrane biology,
251(5-6), 609-631. https://doi.org/10.1007/s00232-018-0050-y
Thallmair,
S., Ingólfsson, H. I., & Marrink, S.
J. (2018). Cholesterol Flip-Flop Impacts Domain
Registration in Plasma Membrane Models. The
Journal of Physical Chemistry Letters, 9(18),
5527-5533. https://doi.org/10.1021/acs.jpclett.8b01877
Zhang,
M., Peyear, T., Patmanidis, I., Greathouse, D.
V., Marrink, S. J., Andersen, O. S., &
Ingólfsson, H. I. (2018). Fluorinated Alcohols' Effects
on Lipid Bilayer Properties. Biophysical
Journal, 115(4), 679-689. https://doi.org/10.1016/j.bpj.2018.07.010
Xue,
M., Cheng, L., Faustino, I., Guo, W., &
Marrink, S. J. (2018). Molecular Mechanism of Lipid
Nanodisk Formation by Styrene-Maleic Acid Copolymers.
Biophysical Journal, 115(3),
494-502. https://doi.org/10.1016/j.bpj.2018.06.018
Baoukina,
S., Ingolfsson, H. I., Marrink, S. J., & Tieleman,
D. P. (2018). Curvature-Induced Sorting of Lipids in Plasma
Membrane Tethers. Advanced theory and
simulations, 1(8), [1800034]. https://doi.org/10.1002/adts.201800034
Grunewald,
F., Rossi, G., De Vries, A. H., Marrink,
S. J., & Monticelli, L. (2018). A Transferable
MARTINI Model of Polyethylene Oxide. The Journal
of Physical Chemistry. B: Materials, Surfaces, Interfaces, &
Biophysical, 122(29), 7436-7449. https://doi.org/10.1021/acs.jpcb.8b04760
Corradi,
V., Mendez-Villuendas, E., Ingólfsson, H. I., Gu, R-X., Siuda,
I., Melo, M. N., ... Tieleman, D. P. (2018). Lipid-Protein
Interactions Are Unique Fingerprints for Membrane Proteins.
ACS central science, 4(6), 709-717.
https://doi.org/10.1021/acscentsci.8b00143
Su,
J., Thomas, A. S., Grabietz, T., Landgraf, C., Volkmer,
R., Marrink, S. J., ... Melo, M. N. (2018). The
N-terminal amphipathic helix of Pex11p self-interacts to induce
membrane remodelling during peroxisome fission.
Biochimica et biophysica acta,
1860(6), 1292-1300. https://doi.org/10.1016/j.bbamem.2018.02.029
Frederix,
P. W. J. M., Patmanidis, I., & Marrink, S.
J. (2018). Molecular simulations of self-assembling
bio-inspired supramolecular systems and their connection to
experiments. Chemical Society Reviews,
47(10), 3470-3489. https://doi.org/10.1039/c8cs00040a
Sun,
F., Schroer, C. F. E., Xu, L., Yin, H., Marrink,
S. J., & Luo, S-Z. (2018). Molecular Dynamics of
the Association of L-Selectin and FERM Regulated by PIP2.
Biophysical Journal, 114(8),
1858-1868. https://doi.org/10.1016/j.bpj.2018.02.034
Zavadlav,
J., Marrink, S. J., & Praprotnik, M. (2018).
Multiscale Simulation of Protein Hydration Using the SWINGER
Dynamical Clustering Algorithm. Journal of
Chemical Theory and Computation, 14(3),
1754-1761. https://doi.org/10.1021/acs.jctc.7b01129
Liu,
J., Qiu, L., Alessandri, R., Qiu, X.,
Portale, G., Dong, J., ... Koster, L. J.
A. (2018). Enhancing Molecular n-Type Doping of
Donor-Acceptor Copolymers by Tailoring Side Chains.
Advanced materials, 30(7),
[1704630]. https://doi.org/10.1002/adma.201704630
Bruininks,
B. M., Telles De Souza, P. C., &
Marrink, S. J. (2018). Microscopic View on Non-viral
Mediated Transfection. Biophysical
Journal, 114(3, Suppl. 1), 602a. [2989]. https://doi.org/10.1016/j.bpj.2017.11.3292
Thallmair,
S., Vainikka, P. A., & Marrink, S. (2018).
Molecular Dynamcis of Light-Harvesting Complex II Embedded in
the Thylakoid Membrane. Biophysical
Journal, 114(3, Suppl. 1), 522a. https://doi.org/10.1016/j.bpj.2017.11.2853
Souza,
P. C. T., Wassenaar, T. A., Skaf, M. S.,
& Marrink, S. J. (2018). TLR4 Recruitment into
Lipid Rafts Studied by Coarse Grained MD Simulation.
Biophysical Journal, 114(3), 72a.
[370]. https://doi.org/10.1016/j.bpj.2017.11.440
Piskorz,
T. K., de Vries, A. H., De Feyter, S., & van Esch,
J. H. (2018). Mechanism of Ostwald Ripening in 2D Physisorbed
Assemblies at Molecular Time and Length Scale by Molecular Dynamics
Simulations. Journal of Physical Chemistry
C, 122(42), 24380-24385. https://doi.org/10.1021/acs.jpcc.8b06432
Lubbe,
A. S., Liu, Q., Smith, S. J., de Vries, J. W., Kistemaker,
J. C. M., De Vries, A. H., ... Feringa, B.
L. (2018). Photoswitching of DNA Hybridization Using a
Molecular Motor. Journal of the American Chemical
Society, 140(15), 5069-5076. [jacs.7b09476].
https://doi.org/10.1021/jacs.7b09476
Yildirim,
A., Wassenaar, T. A., & van der Spoel, D. (2018).
Statistical efficiency of methods for computing free energy
of hydration. Journal of Chemical
Physics, 149(14), [144111]. https://doi.org/10.1063/1.5041835
Jayaraman,
K., Morley, A. N., Szollosi, D., Wassenaar, T. A.,
Sitte, H. H., & Stockner, T. (2018). Dopamine transporter
oligomerization involves the scaffold domain, but spares the bundle
domain. PLoS Computational Biology,
14(6), [1006229]. https://doi.org/10.1371/journal.pcbi.1006229
2017
Groves,
M. R., Schroer, C. F. E., Middleton, A. J.,
Lunev, S., Danda, N., Ali, A. M., ... Williams, C. (2018).
Structural insights into K48-linked ubiquitin chain formation
by the Pex4p-Pex22p complex. Biochemical and
Biophysical Research Communications, 496(2),
562-567. https://doi.org/10.1016/j.bbrc.2017.12.150
Periole,
X., Huber, T., Bonito-Oliva, A., Aberg, K. C., van der Wel,
P. C. A., Sakmar, T. P., & Marrink, S. J.
(2018). Energetics Underlying Twist Polymorphisms in Amyloid
Fibrils. The Journal of Physical Chemistry. B:
Materials, Surfaces, Interfaces, & Biophysical,
122(3), 1081–1091. https://doi.org/10.1021/acs.jpcb.7b10233
Nedergaard
Pedersen, J., Wilhelmus Johannes Maria Frederix, P., Skov Pedersen,
J., Marrink, S. J., & Otzen, D. (2018). Role
of charge and hydrophobicity in liprotide formation: A molecular
dynamics study with experimental constraints.
ChemBioChem, 19, 263–271. https://doi.org/10.1002/cbic.201700496
Van
Eerden, F. J., Melo, M. N., Frederix, P. W. J. M., &
Marrink, S. J. (2017). Prediction of Thylakoid Lipid
Binding Sites on Photosystem II. Biophysical
Journal, 113(12), 2669-2681. https://doi.org/10.1016/j.bpj.2017.09.039
Faustino,
I., & Marrink, S. J. (2017).
cgHeliParm: analysis of dsDNA helical parameters for
coarse-grained MARTINI molecular dynamics simulations.
Bioinformatics, 33(23), 3813-3815.
[btx444]. https://doi.org/10.1093/bioinformatics/btx444
Kondela,
T., Gallová, J., Hauß, T., Barnoud, J., Marrink,
S-J., & Kučerka, N. (2017). Alcohol
Interactions with Lipid Bilayers.
Molecules, 22(12), [2078]. https://doi.org/10.3390/molecules22122078
Ingólfsson,
H. I., Carpenter, T. S., Bhatia, H., Bremer, P-T., Marrink,
S. J., & Lightstone, F. C. (2017). Computational
Lipidomics of the Neuronal Plasma Membrane.
Biophysical Journal, 113(10),
2271-2280. [j.bpj.2017.10.017]. https://doi.org/10.1016/j.bpj.2017.10.017
Qiu,
L., Liu, J., Alessandri, R., Qiu,
X., Koopmans, M., Havenith, R. W.
A., ... Hummelen, J. C. (2017). Enhancing
doping efficiency by improving host-dopant miscibility for
fullerene-based n-type thermoelectrics. Journal of
Materials Chemistry A, 5(40), 21234-21241. https://doi.org/10.1039/c7ta06609k
Hsu,
P-C., Bruininks, B. M. H., Jefferies, D., Cesar
Telles de Souza, P., Lee, J., Patel, D. S., ... Im, W.
(2017). CHARMM-GUI Martini Maker for modeling and simulation
of complex bacterial membranes with lipopolysaccharides.
Journal of Computational Chemistry,
38(27), 2354-2363. https://doi.org/10.1002/jcc.24895
Bartelds,
R., Barnoud, J., J. Boersma, A., J. Marrink, S.,
& Poolman, B. (2017). Lipid phase separation in
the presence of hydrocarbons in giant unilamellar vesicles.
AIMS Biophysics, 4(4), 528-542. https://doi.org/10.3934/biophy.2017.4.528
Uusitalo,
J. J., Ingolfsson, H. I., Marrink, S. J., &
Faustino, I. (2017). Martini Coarse-Grained Force
Field: Extension to RNA. Biophysical
Journal, 113(2), 246-256. https://doi.org/10.1016/j.bpj.2017.05.043
Frederix,
P. W. J. M., Idé, J., Altay, Y., Schaeffer, G.,
Surin, M., Beljonne, D., ... Marrink, S. J. (2017).
Structural and Spectroscopic Properties of Assemblies of
Self-Replicating Peptide Macrocycles. Acs
Nano, 11(8), 7858-7868. https://doi.org/10.1021/acsnano.7b02211
Van
Eerden, F. J., Melo, M. N., Frederix, P. W. J. M., Periole,
X., & Marrink, S. J. (2017). Exchange
pathways of plastoquinone and plastoquinol in the photosystem II
complex. Nature Communications,
8, 1-8. [15214]. https://doi.org/10.1038/ncomms15214
Liu,
B., Åberg, C., van Eerden, F. J., Marrink,
S., Poolman, B., & Boersma, A. J. (2017).
Design and Properties of Genetically Encoded Probes for
Sensing Macromolecular Crowding. Biophysical
Journal, 112(9), 1929-1939. https://doi.org/10.1016/j.bpj.2017.04.004
Gu,
R-X., Ingólfsson, H. I., De Vries, A. H.,
Marrink, S. J., & Tieleman, D. P. (2017).
Ganglioside-Lipid and Ganglioside-Protein Interactions
Revealed by Coarse-Grained and Atomistic Molecular Dynamics
Simulations. Journal of Physical Chemistry
B, 121(15), 3262–3275. [jpcb.6b07142].
https://doi.org/10.1021/acs.jpcb.6b07142
Venable,
R. M., Ingólfsson, H. I., Lerner, M. G., Perrin, B. S.,
Camley, B. A., Marrink, S. J., ... Pastor, R. W.
(2017). Lipid and Peptide Diffusion in Bilayers: The
Saffman-Delbrück Model and Periodic Boundary
Conditions. The Journal of Physical Chemistry
B, 121(15), 3443–3457. [jpcb.6b09111].
https://doi.org/10.1021/acs.jpcb.6b09111
van
Eerden, F. J., van den Berg, T., Frederix, P. W. J. M., de Jong, D.
H., Periole, X., & Marrink, S. J. (2017).
Molecular Dynamics of Photosystem II Embedded in the
Thylakoid Membrane. Journal of Physical Chemistry
B., 121(15), 3237–3249. [jpcb.6b06865].
https://doi.org/10.1021/acs.jpcb.6b06865
Melo,
M. N., Arnarez, C., Sikkema, H., Kumar,
N., Walko, M., Berendsen, H. J. C., ... Ingólfsson, H.
I. (2017). High-Throughput Simulations Reveal
Membrane-Mediated Effects of Alcohols on MscL Gating.
Journal of the American Chemical Society,
139(7), 2664-2671. https://doi.org/10.1021/jacs.6b11091
Alessandri,
R., Uusitalo, J. J., De Vries, A. H., Havenith,
R. W. A., & Marrink, S. J. (2017).
Bulk Heterojunction Morphologies with Atomistic Resolution
from Coarse-Grain Solvent Evaporation Simulations.
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MARTINI Model for Physisorption of Organic Molecules on
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Anomalous viscosity effect in the early stages of the
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the American Chemical Society, 128(37),
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Molecular Dynamics Simulations of Hydrophilic Pores in Lipid
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Origin of the chemical shift in X-ray absorption near-edge
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Proton transport across transient single-file water pores in
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