Coarse-grained simulations of polyelectrolyte complexes: MARTINI models for poly(styrene sulfonate) and poly(diallyldimethylammonium) (English)
- New search for: Vögele, Martin
- New search for: Holm, Christian
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- New search for: Vögele, Martin
- New search for: Holm, Christian
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In:
The Journal of Chemical Physics
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143
, 24
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8
;
2015
- Article (Journal) / Electronic Resource
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Title:Coarse-grained simulations of polyelectrolyte complexes: MARTINI models for poly(styrene sulfonate) and poly(diallyldimethylammonium)
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Contributors:
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Published in:The Journal of Chemical Physics ; 143, 24 ; 8
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Publisher:
- New search for: AIP Publishing LLC
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Publication date:2015-12-28
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Size:8 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 143, Issue 24
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
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Parameters for Martini sterols and hopanoids based on a virtual-site descriptionMelo, M. N. / Ingólfsson, H. I. / Marrink, S. J. et al. | 2015
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Simulating Brownian suspensions with fluctuating hydrodynamicsDelmotte, Blaise / Keaveny, Eric E. et al. | 2015
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Two-dimensional colloidal fluids exhibiting pattern formationChacko, Blesson / Chalmers, Christopher / Archer, Andrew J. et al. | 2015
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Liquid-vapor transition on patterned solid surfaces in a shear flowYao, Wenqi / Ren, Weiqing et al. | 2015
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Higher triplet state of fullerene C70 revealed by electron spin relaxationUvarov, Mikhail N. / Behrends, Jan / Kulik, Leonid V. et al. | 2015
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Infrared laser induced population transfer and parity selection in 14NH3: A proof of principle experiment towards detecting parity violation in chiral moleculesDietiker, P. / Miloglyadov, E. / Quack, M. / Schneider, A. / Seyfang, G. et al. | 2015
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Resonance-enhanced multiphoton ionization (REMPI) spectroscopy of bromobenzene and its perdeuterated isotopologue: Assignment of the vibrations of the S0, S1, and D0+ states of bromobenzene and the S0 and D0+ states of iodobenzeneAndrejeva, Anna / Tuttle, William D. / Harris, Joe P. / Wright, Timothy G. et al. | 2015
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Enhanced ionic diffusion in ionomer-filled nanoporesAllahyarov, Elshad / Taylor, Philip L. / Löwen, Hartmut et al. | 2015
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Folding of small knotted proteins: Insights from a mean field coarse-grained modelNajafi, Saeed / Potestio, Raffaello et al. | 2015
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Statistical properties of linear-hyperbranched graft copolymers prepared via “hypergrafting” of ABm monomers from linear B-functional core chains: A molecular dynamics simulationRabbel, Hauke / Frey, Holger / Schmid, Friederike et al. | 2015
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Optimal conditions for opening of membrane pore by amphiphilic peptidesKabelka, Ivo / Vácha, Robert et al. | 2015
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The geometric mean squared displacement and the Stokes-Einstein scaling in a supercooled liquidSaw, Shibu / Harrowell, Peter et al. | 2015
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Preface: Special Topic on Coarse Graining of Macromolecules, Biopolymers, and MembranesHolm, Christian / Gompper, Gerhard / Dill, Ken A. et al. | 2015
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Predictive energy landscapes for folding membrane protein assembliesTruong, Ha H. / Kim, Bobby L. / Schafer, Nicholas P. / Wolynes, Peter G. et al. | 2015
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Improving the treatment of coarse-grain electrostatics: CVCELCeres, N. / Lavery, R. et al. | 2015
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Surface energy fluctuation effects in single crystals of DNA-functionalized nanoparticlesLi, Ting I. N. G. / Olvera de la Cruz, Monica et al. | 2015
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Low-energy positron scattering by pyrimidineBarbosa, Alessandra Souza / Pastega, Diego F. / Bettega, Márcio H. F. et al. | 2015
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Water droplet excess free energy determined by cluster mitosis using guided molecular dynamicsLau, Gabriel V. / Hunt, Patricia A. / Müller, Erich A. / Jackson, George / Ford, Ian J. et al. | 2015
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Comment on “Exploring the potential energy landscape of the Thomson problem via Newton homotopies” [J. Chem. Phys. 142, 194113 (2015)]Bofill, Josep Maria et al. | 2015
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Formation of polyhedral vesicles and polygonal membrane tubes induced by banana-shaped proteinsNoguchi, Hiroshi et al. | 2015
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The multiscale coarse-graining method. XI. Accurate interactions based on the centers of charge of coarse-grained sitesCao, Zhen / Voth, Gregory A. et al. | 2015
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Tuning the critical solution temperature of polymers by copolymerizationSchulz, Bernhard / Chudoba, Richard / Heyda, Jan / Dzubiella, Joachim et al. | 2015
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Influence of pH and sequence in peptide aggregation via molecular simulationEnciso, Marta / Schütte, Christof / Delle Site, Luigi et al. | 2015
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Continuum modeling of the electric-field-induced tension in deforming lipid vesiclesMcConnell, Lane C. / Miksis, Michael J. / Vlahovska, Petia M. et al. | 2015
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Solid-liquid work of adhesion of coarse-grained models of n-hexane on graphene layers derived from the conditional reversible work methodArdham, Vikram Reddy / Deichmann, Gregor / van der Vegt, Nico F. A. / Leroy, Frédéric et al. | 2015
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Systematic coarse-grained modeling of complexation between small interfering RNA and polycationsWei, Zonghui / Luijten, Erik et al. | 2015
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Bayesian ensemble refinement by replica simulations and reweightingHummer, Gerhard / Köfinger, Jürgen et al. | 2015
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Entropic transport without external force in confined channel with oscillatory boundaryDing, Huai / Jiang, Huijun / Hou, Zhonghuai et al. | 2015
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The pure rotational spectra of the open-shell diatomic molecules PbI and SnIEvans, Corey J. / Needham, Lisa-Maria E. / Walker, Nicholas R. / Köckert, Hansjochen / Zaleski, Daniel P. / Stephens, Susanna L. et al. | 2015
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Binding kinetics of membrane-anchored receptors and ligands: Molecular dynamics simulations and theoryHu, Jinglei / Xu, Guang-Kui / Lipowsky, Reinhard / Weikl, Thomas R. et al. | 2015
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Monte Carlo simulation of elongating metallic nanowires in the presence of surfactantsGimenez, M. Cecilia / Reinaudi, Luis / Leiva, Ezequiel P. M. et al. | 2015
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Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radicalAdam, Ahmad Y. / Yachmenev, Andrey / Yurchenko, Sergei N. / Jensen, Per et al. | 2015
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Spectroscopic study on deuterated benzenes. III. Vibronic structure and dynamics in the S1 stateKunishige, Sachi / Katori, Toshiharu / Kawabata, Megumi / Yamanaka, Takaya / Baba, Masaaki et al. | 2015
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Calculation of membrane bending rigidity using field-theoretic umbrella samplingSmirnova, Y. G. / Müller, M. et al. | 2015
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A new parameter-free soft-core potential for silica and its application to simulation of silica anomaliesIzvekov, Sergei / Rice, Betsy M. et al. | 2015
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Liquid crystal free energy relaxation by a theoretically informed Monte Carlo method using a finite element quadrature approachArmas-Pérez, Julio C. / Hernández-Ortiz, Juan P. / de Pablo, Juan J. et al. | 2015
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Spectroscopic study on deuterated benzenes. II. High-resolution laser spectroscopy and rotational structure in the S1 stateKunishige, Sachi / Katori, Toshiharu / Baba, Masaaki / Hayashi, Masato / Hasegawa, Hirokazu / Ohshima, Yasuhiro et al. | 2015
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On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constantsZarycz, M. Natalia C. / Provasi, Patricio F. / Sauer, Stephan P. A. et al. | 2015
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Communication: Local energetic analysis of the interfacial and surface energies of graphene from the single layer to graphiteKocherlakota, Lakshmi S. / Krajina, Brad A. / Overney, René M. et al. | 2015
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Recasting a model atomistic glassformer as a system of icosahedraPinney, Rhiannon / Liverpool, Tanniemola B. / Royall, C. Patrick et al. | 2015
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A global potential energy surface and dipole moment surface for silaneOwens, Alec / Yurchenko, Sergei N. / Yachmenev, Andrey / Thiel, Walter et al. | 2015
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Contact- and distance-based principal component analysis of protein dynamicsErnst, Matthias / Sittel, Florian / Stock, Gerhard et al. | 2015
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Confinement effects on the liquid-liquid phase transition and anomalous properties of a monatomic water-like liquidSun, Gang / Giovambattista, Nicolas / Xu, Limei et al. | 2015
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Systematic hierarchical coarse-graining with the inverse Monte Carlo methodLyubartsev, Alexander P. / Naômé, Aymeric / Vercauteren, Daniel P. / Laaksonen, Aatto et al. | 2015
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Tabulation as a high-resolution alternative to coarse-graining protein interactions: Initial application to virus capsid subunitsSpiriti, Justin / Zuckerman, Daniel M. et al. | 2015
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Luminescence of the (O2(a1Δg))2 collisional complex in the temperature range of 90-315 K: Experiment and theoryZagidullin, M. V. / Pershin, A. A. / Azyazov, V. N. / Mebel, A. M. et al. | 2015
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Electronic ground states of Fe and Co as determined by x-ray absorption and x-ray magnetic circular dichroism spectroscopyZamudio-Bayer, V. / Hirsch, K. / Langenberg, A. / Ławicki, A. / Terasaki, A. / v. Issendorff, B. / Lau, J. T. et al. | 2015
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Dielectric and specific heat relaxations in vapor deposited glycerolKasina, A. / Putzeys, T. / Wübbenhorst, M. et al. | 2015
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Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionalsAmbrosio, Francesco / Miceli, Giacomo / Pasquarello, Alfredo et al. | 2015
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Self-organization in suspensions of end-functionalized semiflexible polymers under shear flowMyung, Jin Suk / Winkler, Roland G. / Gompper, Gerhard et al. | 2015
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Relative resolution: A hybrid formalism for fluid mixturesChaimovich, Aviel / Peter, Christine / Kremer, Kurt et al. | 2015
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Vapor-deposited glasses of methyl-m-toluate: How uniform is stable glass transformation?Tylinski, M. / Sepúlveda, A. / Walters, Diane M. / Chua, Y. Z. / Schick, C. / Ediger, M. D. et al. | 2015
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Transient β-hairpin formation in α-synuclein monomer revealed by coarse-grained molecular dynamics simulationYu, Hang / Han, Wei / Ma, Wen / Schulten, Klaus et al. | 2015
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Ab initio constructed diabatic surfaces of NO2 and the photodetachment spectra of its anionMukherjee, Saikat / Mukherjee, Bijit / Sardar, Subhankar / Adhikari, Satrajit et al. | 2015
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On the application of the MARTINI coarse-grained model to immersion of a protein in a phospholipid bilayerMustafa, Ghulam / Nandekar, Prajwal P. / Yu, Xiaofeng / Wade, Rebecca C. et al. | 2015
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Size-dependent error of the density functional theory ionization potential in vacuum and solutionSosa Vazquez, Xochitl A. / Isborn, Christine M. et al. | 2015
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Designing field-controllable graphene-dot-graphene single molecule switches: A quantum-theoretical proof-of-concept under realistic operating conditionsPejov, Ljupčo / Petreska, Irina / Kocarev, Ljupčo et al. | 2015
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Geminal embedding scheme for optimal atomic basis set construction in correlated calculationsSorella, S. / Devaux, N. / Dagrada, M. / Mazzola, G. / Casula, M. et al. | 2015
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Communication: Towards ab initio self-energy embedding theory in quantum chemistryLan, Tran Nguyen / Kananenka, Alexei A. / Zgid, Dominika et al. | 2015
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A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson–Boltzmann electrostaticsSun, Hui / Wen, Jiayi / Zhao, Yanxiang / Li, Bo / McCammon, J. Andrew et al. | 2015
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Optimization of a Nucleic Acids united-RESidue 2-Point model (NARES-2P) with a maximum-likelihood approachHe, Yi / Liwo, Adam / Scheraga, Harold A. et al. | 2015
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Coarse-grained simulations of polyelectrolyte complexes: MARTINI models for poly(styrene sulfonate) and poly(diallyldimethylammonium)Vögele, Martin / Holm, Christian / Smiatek, Jens et al. | 2015
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A joint theoretical and experimental study on diiodomethane: Ions and neutrals in the gas phaseSatta, Mauro / Bolognesi, Paola / Cartoni, Antonella / Casavola, Anna Rita / Catone, Daniele / Markus, Pal / Avaldi, Lorenzo et al. | 2015
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Molecular hydrogen solvated in water – A computational studyŚmiechowski, Maciej et al. | 2015
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Spectroscopic study on deuterated benzenes. I. Microwave spectra and molecular structure in the ground stateKunishige, Sachi / Katori, Toshiharu / Baba, Masaaki / Nakajima, Masakazu / Endo, Yasuki et al. | 2015
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Excited state polarizabilities for CC2 using the resolution-of-the-identity approximationGraf, Nora K. / Friese, Daniel H. / Winter, Nina O. C. / Hättig, Christof et al. | 2015
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