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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

1,639

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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

1,279

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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

468

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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

275

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Biological and Medicinal Chemistry

Working Paper

N1-Benzofused Modification of Fluoroquinolones Reduces Activity Against Gram- Negative Bacteria

Mark Laws, Charlotte Hind, Andrea Favaron, Shirin Jamshidi, J Mark Sutton, Khondaker Miraz Rahman

Version 1 posted 25 November 2019

365

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Biological and Medicinal Chemistry

Working Paper

Structure-Based Design of Nucleoside-Derived Analogues as Sulfotransferase Inhibitors

Neil Kershaw, Dominic Byrne, Hollie Parsons, Neil G Berry, David Fernig, Patrick A. Eyers, Richard Cosstick

Version 1 posted 11 October 2019

432

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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

710

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2

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Biological and Medicinal Chemistry

Working Paper

Structure-Based Drug Design of an Inhibitor of the SARS-CoV-2 (COVID-19) Main Protease Using Free Software: A Tutorial for Students and Scientists

Sheng Zhang, Maj Krumberger, Michael A. Morris, Chelsea Marie T. Parrocha, James H. Griffin, Adam Kreutzer, James S. Nowick

Version 2 posted 24 August 2020

2,214

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Biological and Medicinal Chemistry

Working Paper

Unravel the tangle: atomistic insight into ultrahigh curcumin-loaded poly(2-oxazoline) and poly(2-oxazine)-based micelles

Josef Kehrein, Ekinsu Gürsöz, Robert Luxenhofer, Alex Bunker

Version 1 posted 04 January 2023

287

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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

831

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Refine Search

60 results in Molecular modeling in Keywords: Molecular modeling

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

Cheminformatics Modeling of Closantel Analogues for Treating River Blindness

Complexions at the Electrolyte/Electrode Interface in Solid Oxide Cells

N1-Benzofused Modification of Fluoroquinolones Reduces Activity Against Gram- Negative Bacteria

Structure-Based Design of Nucleoside-Derived Analogues as Sulfotransferase Inhibitors

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

Structure-Based Drug Design of an Inhibitor of the SARS-CoV-2 (COVID-19) Main Protease Using Free Software: A Tutorial for Students and Scientists

Unravel the tangle: atomistic insight into ultrahigh curcumin-loaded poly(2-oxazoline) and poly(2-oxazine)-based micelles

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

60 results in Keywords: Molecular modeling