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Towards Chemotactic Supramolecular Nanoparticles: From Autonomous Surface Motion Following Specific Chemical Gradients to Multivalency-Controlled Disassembly

Chiara Lionello, Andrea Gardin, Annalisa Cardellini, Davide Bochicchio, Manisha Shivrayan, Ann Fernandez, S Thayumanavan, Giovanni M. Pavan

Version 1 posted 14 June 2021

561

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1

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Chemistry

Working Paper

∆-Learning for Coarse-Grained Potentials

Aditi Khot, Brett Savoie

Version 1 posted 27 March 2023

771

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1

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Chemistry

Working Paper

Bypassing Backmapping: Coarse-Grained Electronic Property Distributions Using Heteroscedastic Gaussian Processes

Charlie Maier, Nicholas Jackson

Version 1 posted 30 May 2022

400

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Chemistry

Working Paper

Coarse-grained molecular models of the surface of hair

Erik Weiand, James P. Ewen, Peter H. Koenig, Yuri Roiter, Steven H. Page, Stefano Angioletti-Uberti, Daniele Dini

Version 1 posted 16 December 2021

709

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Chemistry

Working Paper

Identifying Coarse-Grained Representations for Electronic Predictions

Chun-I Wang, Charlie Maier, Nicholas Jackson

Version 1 posted 27 April 2023

400

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Chemistry

Working Paper

Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations of PEG-water mixtures

Simon Gravelle, David Beyer, Mariano Brito, Alexander Schlaich, Christian Holm

Version 4 posted 02 June 2023

1,200

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Chemistry

Working Paper

Structural Coarse-Graining via Multi-Objective Optimization with Differentiable Simulation

Zhenghao Wu, Tianhang Zhou

Version 2 posted 12 December 2023

694

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Chemistry

Working Paper

Neural potentials of proteins extrapolate beyond training data

Geemi P. Wellawatte, Glen M. Hocky, Andrew D. White

Version 3 posted 04 May 2023

1,393

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Chemistry

Working Paper

Martini 3 Coarse-Grained Force Field: Small Molecules

Riccardo Alessandri, Jonathan Barnoud, Anders S. Gertsen, Ilias Patmanidis, Alex H. de Vries, Paulo C. T. Souza, Siewert J. Marrink

Version 1 posted 19 July 2021

6,819

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Chemistry

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Supramolecular Semiconductivity through Emerging Ionic Gates in Ion-Nanoparticle Superlattices

Chiara Lionello, Claudio Perego, Andrea Gardin, Rafal Klajn, Giovanni M. Pavan

Version 1 posted 28 July 2022

642

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22 results in coarse-graining in Keywords: coarse-graining

Towards Chemotactic Supramolecular Nanoparticles: From Autonomous Surface Motion Following Specific Chemical Gradients to Multivalency-Controlled Disassembly

∆-Learning for Coarse-Grained Potentials

Bypassing Backmapping: Coarse-Grained Electronic Property Distributions Using Heteroscedastic Gaussian Processes

Coarse-grained molecular models of the surface of hair

Identifying Coarse-Grained Representations for Electronic Predictions

Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations of PEG-water mixtures

Structural Coarse-Graining via Multi-Objective Optimization with Differentiable Simulation

Neural potentials of proteins extrapolate beyond training data

Martini 3 Coarse-Grained Force Field: Small Molecules

Supramolecular Semiconductivity through Emerging Ionic Gates in Ion-Nanoparticle Superlattices

22 results in Keywords: coarse-graining