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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

2,697

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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

810

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3

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

734

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2

Citations

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

851

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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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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

474

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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

488

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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

1,306

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Theoretical and Computational Chemistry

Review

Computational Strategies for Entropy Modeling in Chemical Processes

Wook Shin, Zhongyue Yang

Version 1 posted 13 February 2023

558

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Biological and Medicinal Chemistry

Working Paper

Reactive Docking: a computational method for high-throughput virtual screenings of reactive species

Giulia Bianco, Matthew Holcomb, Diogo Santos-Martins, Andreas Tillack, Althea Hansel-Harris, Stefano Forli

Version 1 posted 19 May 2023

411

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61 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

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

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

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

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

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

Cheminformatics Modeling of Closantel Analogues for Treating River Blindness

Toward Learned Chemical Perception of Force Field Typing Rules

Computational Strategies for Entropy Modeling in Chemical Processes

Reactive Docking: a computational method for high-throughput virtual screenings of reactive species

61 results in Keywords: molecular modeling