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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

496

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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

1,319

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Biological and Medicinal Chemistry

Working Paper

An Integrative in Silico Drug Repurposing Approach for Identification of Potential Inhibitors of SARS-CoV-2 Main Protease

Nemanja Djokovic, Dusan Ruzic, Teodora Djikic, Sandra Cvijic, Jelisaveta Ignjatovic, Svetlana Ibric, Katarina Baralic, Aleksandra Buha Djordjevic, Marijana Curcic, Danijela Djukic-Cosic, Katarina Nikolic

Version 1 posted 30 June 2020

594

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Theoretical and Computational Chemistry

Working Paper

Microsecond Simulation Analysis of Carbonic Anhydrase – II in Complex with (+)- Cathechin Revealed Molecular Interactions Responsible for Its Amelioration Effect on Fluoride Toxicity

Pulala Raghuveer Yadav, Hussain Syed, Sadam DV Satyanarayana, Pavan Kumar Pindi

Version 1 posted 28 May 2020

508

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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

861

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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

764

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2

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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

1,423

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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

747

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2

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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

850

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3

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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

630

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61 results in Molecular Modeling in Keywords: Molecular Modeling

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

Toward Learned Chemical Perception of Force Field Typing Rules

An Integrative in Silico Drug Repurposing Approach for Identification of Potential Inhibitors of SARS-CoV-2 Main Protease

Microsecond Simulation Analysis of Carbonic Anhydrase – II in Complex with (+)- Cathechin Revealed Molecular Interactions Responsible for Its Amelioration Effect on Fluoride Toxicity

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

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

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

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

Computational Strategies for Entropy Modeling in Chemical Processes

61 results in Keywords: Molecular Modeling