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The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation

Arni Sturluson, Melanie T. Huynh, Alec Kaija, Caleb Laird, Sunghyun Yoon, Feier Hou, Zhenxing Feng, Christopher E. Wilmer, Yamil J. Colon, Yongchul Chung, Daniel Siderius, Cory Simon

Version 2 posted 15 July 2019

2,984

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Biological and Medicinal Chemistry

Working Paper

Automated Design of Macrocycles for Therapeutic Applications: from Small Molecules to Peptides and Proteins

Daniel Sindhikara, Michael Wagner, Paraskevi Gkeka, Stefan Guessregen, Garima Tiwari, Gerhard Hessler, Engin Yapici, Ziyu Li, Andreas Evers

Version 1 posted 13 July 2020

1,079

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Biological and Medicinal Chemistry

Working Paper

Molecular Interactions Using New Technology: A Virtual Reality Gaming Platform to Visualize and Manipulate Molecules

Wei Zhang, Jonathan A Fine, Christopher Sculley, Jordon McGraw, Gaurav Chopra

Version 1 posted 24 September 2019

880

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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

2,364

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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

846

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2

Citations

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

794

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2

Citations

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

560

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Physical Chemistry

Working Paper

A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration Energy

Fernando Jiménez-Grávalos, Dimas Suárez

Version 2 posted 23 June 2021

578

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Theoretical and Computational Chemistry

Working Paper

Evaluation of Log P, pKa and Log D Predictions from the SAMPL7 Blind Challenge

Teresa Danielle Bergazin, Nicolas Tielker, Yingying Zhang, Junjun Mao, Marilyn R. Gunner, karol francisco, Carlo Ballatore, Stefan Kast, David Mobley

Version 1 posted 22 April 2021

904

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3

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Chemical Education

Working Paper

MoleculARweb: A Website for Chemistry and Structural Biology Education Through Interactive Augmented Reality out of the Box in Commodity Devices

Fabio Cortés Rodríguez, Gianfranco Frattini, Lucien Krapp, Hassan Martinez-Huang, Diego Moreno, Jorge Salomón, Lee Stemkoski, Sylvain Träger, Matteo Dal Peraro, Luciano Abriata

Version 1 posted 29 September 2020

1,293

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1

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Refine Search

64 results in Molecular Modeling in Keywords: Molecular Modeling

The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation

Automated Design of Macrocycles for Therapeutic Applications: from Small Molecules to Peptides and Proteins

Molecular Interactions Using New Technology: A Virtual Reality Gaming Platform to Visualize and Manipulate Molecules

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

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

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

Cheminformatics Modeling of Closantel Analogues for Treating River Blindness

A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration Energy

Evaluation of Log P, pKa and Log D Predictions from the SAMPL7 Blind Challenge

MoleculARweb: A Website for Chemistry and Structural Biology Education Through Interactive Augmented Reality out of the Box in Commodity Devices

64 results in Keywords: Molecular Modeling