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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

415

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Physical Chemistry

Working Paper

A Polarizable Valence Electron Density Based Force Field for High-Energy Interactions between Atoms and Molecules

José Romero, Paulo Limão-Vieira, Thana Maihom, Kersti Hermansson, Michael Probst

Version 2 posted 27 March 2024

170

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Polymer Science

Working Paper

Nanoscale analysis of plastic contaminants migration in packaging materials and potential leaching into model food systems

Paulo G. M. Mileo, Caroline M. Krauter, Jeffrey M. Sanders, Benjamin Coscia, Andrea R. Browning, Matthew D. Halls

Version 2 posted 23 February 2024

261

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Earth, Space, and Environmental Chemistry

Working Paper

Deciphering competitive interactions: Phosphate and organic matter binding on goethite through experimental and theoretical insights

Ashour A. Ahmed, Mohsen Morshedizad, Oliver Kühn, Peter Leinweber

Version 1 posted 22 March 2024

154

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Biological and Medicinal Chemistry

Working Paper

Structure−Activity Relationships Towards the Identification of High-Potency Selective Human Toll-Like Receptor-7 Agonist

Deepender Kaushik, Arshpreet Kaur, Madhuri Patil, Binita Sihag, Sakshi Piplani, Isaac Sakala, Yoshikazu Honda-Okubo, Saravanan Ramakrishnan, Nikolai Petrovsky, Deepak Salunke

Version 1 posted 20 February 2024

176

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Catalysis

Working Paper

Oxidative Addition of (Hetero)aryl (Pseudo)halides at Palladium(0): Origin and Significance of Divergent Mechanisms

Matthew J. Kania, Albert Reyes, Sharon R. Neufeldt

Version 2 posted 02 April 2024

607

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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

587

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Materials Chemistry

Working Paper

Exploring Optimized Organic Fluorophore Search Through Simple Experimental Data-Driven VAE

Chengwei Ju, Yuzhi Xu, Yongrui Luo, Bo Li, Weikang Jiang, Jingyu Zhang, Hanzhi Bai, Zhiqiang Wang, Jiankai Ge, Ruiming Lin, Zehan Mi, Haozhe Zhang, Yifeng Tang, Michael Jones, Xiaotian Li, John Zhang

Version 2 posted 08 February 2024

437

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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

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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61 results in molecular modeling in Keywords: molecular modeling

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

A Polarizable Valence Electron Density Based Force Field for High-Energy Interactions between Atoms and Molecules

Nanoscale analysis of plastic contaminants migration in packaging materials and potential leaching into model food systems

Deciphering competitive interactions: Phosphate and organic matter binding on goethite through experimental and theoretical insights

Structure−Activity Relationships Towards the Identification of High-Potency Selective Human Toll-Like Receptor-7 Agonist

Oxidative Addition of (Hetero)aryl (Pseudo)halides at Palladium(0): Origin and Significance of Divergent Mechanisms

Computational Strategies for Entropy Modeling in Chemical Processes

Exploring Optimized Organic Fluorophore Search Through Simple Experimental Data-Driven VAE

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

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

61 results in Keywords: molecular modeling