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Theoretical and Computational Chemistry

Working Paper

Bias Free Multiobjective Active Learning for Materials Design and Discovery

Kevin Maik Jablonka, Giriprasad Melpatti Jothiappan, Shefang Wang, Berend Smit, Brian Yoo

Version 1 posted 09 November 2020

1,115

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Theoretical and Computational Chemistry

Working Paper

Wrapping up Viruses at Multiscale Resolution: Optimizing PACKMOL and SIRAH Execution for Simulating the Zika Virus.

Martín Soñora, Leandro Martinez, Sergio Pantano, Matías R. Machado

Version 2 posted 17 December 2020

837

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Physical Chemistry

Working Paper

Grand-reaction method for simulations of ionization equilibria coupled to ion partitioning

Jonas Landsgesell, Oleg Rud, Pascal Hebbeker, Raju Lunkad, Peter Košovan, Christian Holm

Version 4 posted 19 March 2020

1,591

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Physical Chemistry

Working Paper

Self-Assembly of α-Tocopherol Transfer Protein Nanoparticles – a Patchy-Protein Model

Raphael M. Peltzer, Hima Bindu Kolli, Achim Stocker, Michele Cascella

Version 1 posted 30 May 2018

475

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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

896

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2

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Theoretical and Computational Chemistry

Working Paper

On the Automatic Optimization of Lipid Models in the Martini Force Field using SwarmCG

Charly Empereur-mot, Kasper B. Pedersen, Riccardo Capelli, Martina Crippa, Cristina Caruso, Mattia Perrone, Paulo C.T. Souza, Siewert J. Marrink, Giovanni M. Pavan

Version 2 posted 06 April 2023

391

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1

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Physical Chemistry

Working Paper

Boundary lubrication performance of polyelectrolyte-surfactant complexes on biomimetic surfaces

Erik Weiand, Peter H. Koenig, Francisco Rodriguez-Ropero, Yuri Roiter, Stefano Angioletti-Uberti, Daniele Dini, James P. Ewen

Version 1 posted 13 December 2023

225

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Theoretical and Computational Chemistry

Working Paper

HylleraasMD: A Domain Decomposition-Based Hybrid Particle-Field Software for Multi-Scale Simulations of Soft Matter

Morten Ledum, Samiran Sen, Xinmeng Li, Manuel Carrer, Yu Feng, Michele Cascella, Sigbjørn Løland Bore

Version 1 posted 21 December 2021

241

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1

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Physical Chemistry

Working Paper

Quantitative Prediction of Charge Regulation in Oligopeptides

Raju Lunkad, Anastasiia Murmiliuk, Pascal Hebbeker, Milan Boublík, Zdeněk Tošner, Miroslav Štěpánek, Peter Košovan

Version 4 posted 16 November 2020

1,269

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Chemical Engineering and Industrial Chemistry

Working Paper

Development of a MARTINI Coarse-Grained Model of the Rosette Nanotubes

Vyshnavi Karra, Francisco Hung, Hicham Fenniri

Version 1 posted 20 June 2022

282

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13 results in Coarse-Grained in Keywords: Coarse-Grained

Bias Free Multiobjective Active Learning for Materials Design and Discovery

Wrapping up Viruses at Multiscale Resolution: Optimizing PACKMOL and SIRAH Execution for Simulating the Zika Virus.

Grand-reaction method for simulations of ionization equilibria coupled to ion partitioning

Self-Assembly of α-Tocopherol Transfer Protein Nanoparticles – a Patchy-Protein Model

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

On the Automatic Optimization of Lipid Models in the Martini Force Field using SwarmCG

Boundary lubrication performance of polyelectrolyte-surfactant complexes on biomimetic surfaces

HylleraasMD: A Domain Decomposition-Based Hybrid Particle-Field Software for Multi-Scale Simulations of Soft Matter

Quantitative Prediction of Charge Regulation in Oligopeptides

Development of a MARTINI Coarse-Grained Model of the Rosette Nanotubes

13 results in Keywords: Coarse-Grained