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Theoretical and Computational Chemistry

Working Paper

Structural Characterization of Supramolecular Hollow Nanotubes with Atomistic Simulations and SAXS

Ilias Patmanidis, Alex H. de Vries, Tsjerk A. Wassenaar, Wenjun Wang, Giuseppe Portale, Siewert-Jan Marrink

Version 1 posted 27 August 2020

284

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Theoretical and Computational Chemistry

Working Paper

pH-Dependent Conformational Switch Impacts Stability of the PsbS Dimer

Maria Gabriella Chiariello, Fabian Grünewald, Rubi Zarmiento-Garcia, Siewert-Jan Marrink

Version 1 posted 05 December 2022

226

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Analytical Chemistry

Working Paper

Martini Coarse-Grained Models of Imidazolium-Based Ionic Liquids: From Nanostructural Organization to Liquid-Liquid Extraction

Luis Itza Vazquez-Salazar, Michele Selle, Alex H. de Vries, Siewert-Jan Marrink, Paulo C. T. Souza

Version 1 posted 28 May 2020

610

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1

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Materials Science

Working Paper

Resolving Donor-Acceptor Interfaces and Charge Carrier Energy Levels of Organic Semiconductors with Polar Side Chains

Riccardo Alessandri, Selim Sami, Jonathan Barnoud, Alex H. de Vries, Siewert-Jan Marrink, Remco W.A. Havenith

Version 1 posted 26 May 2020

557

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Theoretical and Computational Chemistry

Working Paper

Pitfalls of the Martini Model

Riccardo Alessandri, Paulo C. T. Souza, Sebastian Thallmair, Manuel N. Melo, Alex H. de Vries, Siewert-Jan Marrink

Version 1 posted 16 May 2019

783

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Biological and Medicinal Chemistry

Working Paper

Targeting the energy-coupling factor (ECF) transporters: identification of new tool compounds

Eleonora Diamanti, Inda Setyawati, Spyridon Bousis, Paulo C. T. Souza, leticia mojas, lotteke Swier, Jörg Haupenthal, Paddy Gibson, carsten volz, weronika stanek, manuel Jaeger, jennifer herrmann, Siewert Marrink, jan-willem veening, rolf müller, dirk J. slotboom, Anna K.H. Hirsch

Version 2 posted 01 December 2021

1,107

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4

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Biological and Medicinal Chemistry

Working Paper

Molecular Dynamics of Mycolic Acid Monolayers

Wilma Groenewald, Monica Bulacu, Anna Croft, Siewert-Jan Marrink

Version 1 posted 27 March 2019

659

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2

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Physical Chemistry

Working Paper

Multiscale Modeling of Molecular Structure and Optical Properties of Complex Supramolecular Aggregates

Anna S. Bondarenko, Ilias Patmanidis, Riccardo Alessandri, Paulo C. T. Souza, Thomas L.C. Jansen, Alex H. de Vries, Siewert-Jan Marrink, Jasper Knoester

Version 1 posted 01 June 2020

482

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1

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Nanoscience

Working Paper

Martini Coarse-Grained Nitrogen Gas Model for Lipid Nanobubble Simulations

Xubo Lin, Fujia Tian, Siewert-Jan Marrink

Version 2 posted 24 March 2021

778

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Theoretical and Computational Chemistry

Working Paper

OLIVES: A Go-like Model for Stabilizing Protein Structure via Hydrogen Bonding Native Contacts in the Martini 3 Coarse-Grained Force Field

Kasper B. Pedersen, Luís Borges-Araújo, Amanda D. Stange, Paulo C. T. Souza, Siewert-Jan Marrink, Birgit Schiøtt

Version 1 posted 17 November 2023

638

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1

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10 results in Siewert-Jan Marrink in Authors: Siewert-Jan Marrink

Structural Characterization of Supramolecular Hollow Nanotubes with Atomistic Simulations and SAXS

pH-Dependent Conformational Switch Impacts Stability of the PsbS Dimer

Martini Coarse-Grained Models of Imidazolium-Based Ionic Liquids: From Nanostructural Organization to Liquid-Liquid Extraction

Resolving Donor-Acceptor Interfaces and Charge Carrier Energy Levels of Organic Semiconductors with Polar Side Chains

Pitfalls of the Martini Model

Targeting the energy-coupling factor (ECF) transporters: identification of new tool compounds

Molecular Dynamics of Mycolic Acid Monolayers

Multiscale Modeling of Molecular Structure and Optical Properties of Complex Supramolecular Aggregates

Martini Coarse-Grained Nitrogen Gas Model for Lipid Nanobubble Simulations

OLIVES: A Go-like Model for Stabilizing Protein Structure via Hydrogen Bonding Native Contacts in the Martini 3 Coarse-Grained Force Field

10 results in Authors: Siewert-Jan Marrink