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Theoretical and Computational Chemistry

Working Paper

Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks

Ali Raza, Arni Sturluson, Cory Simon, Xiaoli Fern

Version 1 posted 14 May 2020

854

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Theoretical and Computational Chemistry

Working Paper

Cheminformatics Modeling of Closantel Analogues for Treating River Blindness

Melaine A. Kuenemann, Phyo Phyo Zin, Sravya Kuchibhotla, Denis Fourches

Version 1 posted 17 January 2020

491

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Theoretical and Computational Chemistry

Working Paper

NanoCrystal: A Web-Based Crystallographic Tool for the Construction of Nanoparticles Based on Their Crystal Habit

Zoe Cournia, Dimitris Dellis, Alexios Chatzigoulas, konstantina karathanou

Version 1 posted 15 October 2018

1,681

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Theoretical and Computational Chemistry

Working Paper

Toward Learned Chemical Perception of Force Field Typing Rules

Camila Zanette, Caitlin C. Bannan, Christopher I. Bayly, Josh Fass, Michael Gilson, Michael R. Shirts, John Chodera, David Mobley

Version 3 posted 15 October 2018

1,315

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Physical Chemistry

Working Paper

Complexions at the Electrolyte/Electrode Interface in Solid Oxide Cells

Hanna Türk, Franz-Philipp Schmidt, Thomas Götsch, Frank Girgsdies, Adnan Hammud, Danail Ivanov, Izaak C. Vinke, L.G.J. (Bert) de Haart, Rüdiger-A. Eichel, Karsten Reuter, Robert Schlögl, Axel Knop-Gericke, Christoph Scheurer, Thomas Lunkenbein

Version 1 posted 08 June 2021

292

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Theoretical and Computational Chemistry

Working Paper

Swarm-CG: Automatic Parametrization of Bonded Terms in Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization

Charly Empereur-mot, Luca Pesce, Davide Bochicchio, Claudio Perego, Giovanni M. Pavan

Version 2 posted 08 July 2020

750

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2

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Biological and Medicinal Chemistry

Working Paper

An Activity-Based Fluorescent Sensor for the Detection of the Phenol Sulfotransferase SULT1A1 in Living Cells

Regina A. Baglia, Kira Mills, Koushambi Mitra, Jasmine Tutol, Darby Ball, Kierstin Page, Jyothi Kallu, Sriharika Gottipolu, Sheena D’Arcy, Steven O. Nielsen, Sheel Dodani

Version 1 posted 19 November 2020

1,123

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Theoretical and Computational Chemistry

Working Paper

D3Targets-2019-nCoV: A Web Server to Identify Potential Targets for Antivirals Against 2019-nCoV

Yulong Shi, Xinben Zhang, Kaijie Mu, Cheng Peng, Zhengdan Zhu, Xiaoyu Wang, Yanqing Yang, Zhijian Xu, weiliang zhu

Version 1 posted 11 February 2020

1,403

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1

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Polymer Science

Working Paper

The Effect of Tacticity and Side Chain Structure on the Coil Dimensions of Polyolefins

Mohammad Atif Faiz Afzal, Jarod M. Younker, George Rodriguez

Version 1 posted 05 June 2018

739

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2

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Catalysis

Working Paper

Mechanism of the Highly Effective Peptide Bond Hydrolysis by MOF808 Catalyst Under Biologically Relevant Conditions

Dragan Conic, Kristine Pierloot, Tatjana Parac-Vogt, Jeremy Harvey

Version 2 posted 09 September 2020

781

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Refine Search

61 results in Molecular Modeling in Keywords: Molecular Modeling

Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks

Cheminformatics Modeling of Closantel Analogues for Treating River Blindness

NanoCrystal: A Web-Based Crystallographic Tool for the Construction of Nanoparticles Based on Their Crystal Habit

Toward Learned Chemical Perception of Force Field Typing Rules

Complexions at the Electrolyte/Electrode Interface in Solid Oxide Cells

Swarm-CG: Automatic Parametrization of Bonded Terms in Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization

An Activity-Based Fluorescent Sensor for the Detection of the Phenol Sulfotransferase SULT1A1 in Living Cells

D3Targets-2019-nCoV: A Web Server to Identify Potential Targets for Antivirals Against 2019-nCoV

The Effect of Tacticity and Side Chain Structure on the Coil Dimensions of Polyolefins

Mechanism of the Highly Effective Peptide Bond Hydrolysis by MOF808 Catalyst Under Biologically Relevant Conditions

61 results in Keywords: Molecular Modeling