L.I. Vazquez-Salazar, M. Selle, A.H. de Vries, S.J. Marrink, P.C.T. Souza. Martini coarse-grained models of imidazolium-based ionic liquids: from nanostructural organization to liquid-liquid extraction. Green Chemistry, 22:7376-7386, 2020. doi:10.1039/D0GC01823F
R. Alessandri, S. Sami, J. Barnoud, A.H. de Vries, S.J. Marrink, R.W.A. Havenith.Resolving donor–acceptor interfaces and charge carrier energy levels of organic semiconductors with polar side chains. Advanced Funct. Materials, 2004799, 2020 .doi:10.1002/adfm.202004799
A. Buyan, C.D. Cox, J. Barnoud, J. Li, H.S.M. Chan, B. Martinac, S.J. Marrink, B. Corry. Piezo1 forms specific, functionally important interactions with phosphoinositides and cholesterol. Biophys. J. 119:1683-1697, 2020. doi.10.1016/j.bpj.2020.07.043
S. Maity, J. Ottelé, G.M. Santiago, P.W.J.M. Frederix, P. Kroon, O. Markovitch, M.C.A. Stuart, S.J. Marrink, S. Otto, W.H Roos.Caught in the act: mechanistic insight into supramolecular polymerization-driven self-replication from real-time visualization. J. Amer. Chem. Soci. 142:13709–13717, 2020. doi:org/10.1021/jacs.0c02635
P.C.T. Souza, S. Thallmair, P. Conflitti, C. Ramírez-Palacios, R. Alessandri, S. Raniolo, V. Limongelli, S.J. Marrink.Protein–ligand binding with the coarse-grained Martini model. Nature Commun. 11:3714, 2020. doi:10.1038/s41467-020-17437-5
F. Grunewald, P.C.T. Souza, H. Abdizadeh, J. Barnoud, A.H. de Vries, S.J. Marrink.Titratable Martini model for constant pH simulations. J. Chem. Phys, 153:024118, 2020. doi:10.1063/5.0014258
Y. Liu, W. Pezeshkian, J. Barnoud, A.H. de Vries, S.J. Marrink.Coupling coarse-grained to fine-grained models via Hamiltonian replica exchange. JCTC, 2020. doi.org/10.1021/acs.jctc.0c00429
W. Pezeshkian, M. Konig, T.A. Wassenaar, S.J. Marrink. Backmapping triangulated surfaces to coarse-grained membrane models. Nature Commun. 11:2296, 2020. doi.org/10.1038/s41467-020-16094-y
Y. Liu, A.H. de Vries, J. Barnoud, W. Pezeshkian, J. Melcr, S.J. Marrink.Dual resolution membrane simulations using virtual sites. JPCB 124:3944, 2020. doi.org/10.1021/acs.jpcb.0c01842
J. Su, S.J. Marrink, M.N. Melo.Localization Preference of Antimicrobial Peptides on Liquid-Disordered Membrane Domains. Front. Cell Dev. Biol., 8:350, 2020. doi.org/10.3389/fcell.2020.00350
B.M.H. Bruininks, P.C.T. Souza, H. Ingolfsson, S.J. Marrink. A molecular view on the escape of lipoplexed DNA from the endosome. eLife, 9:e52012, 2020.doi.org/10.7554/eLife.52012
F. Sun, C.F.E. Schroer, C.R. Palacios, L. Xu, S.Z. Luo, S.J. Marrink. Molecular mechanism for bidirectional regulation of CD44 for lipid raft affiliation by palmitoylations and PIP2. PLoS Comput. Biol. 16:e1007777, 2020. doi.org/10.1371/journal.pcbi.1007777
I. Faustino, H. Abdizadeh, P.C.T. Souza, A. Jeucken, W.K. Stanek, A. Guskov, D.J. Slotboom, S.J. Marrink.Membrane mediated toppling mechanism of the folate energy coupling factor transporter. Nature Commun. 11:1763, 2020. doi.org/10.1038/s41467-020-15554-9
N. Liguori, R. Croce, S.J. Marrink, S. Thallmair. Molecular dynamics simulations in photosynthesis. Photosynth Res. 144:273–295, 2020. doi.org/10.1007/s11120-020-00741-y
C.F.E. Schroer, L. Baldauf, L. van Buren, T.A. Wassenaar, M.N. Melo, G. Koenderink, S.J. Marrink. Charge-dependent interactions of monomeric and filamentous actin with lipid bilayers. PNAS, 117:5861-5872, 2020.doi.org/10.1073/pnas.1914884117
H.M. Khan, P.C.T. Souza, S. Thallmair, J. Barnoud, A.H. De Vries, S.J. Marrink, N. Reuter.Capturing choline-aromatics cation-π interactions in the MARTINI force field. JCTC, 16:2550-2560, 2020. doi.org/10.1021/acs.jctc.9b01194
