Search

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

344

Downloads

Chemistry

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

675

Downloads

2

Citations

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

406

Downloads

Chemistry

Working Paper

Artemisinin and Quinoline Hybrid Compounds Inhibit Replication of SARS-CoV-2 In Vitro

Lars Herrmann, Ivan Yaremenko, Aysun Çapcı, Julia Struwe, Jan Hodek, Yulia Belyakova, Peter Radulov, Grigoriy Stepanov, Jan Weber, Alexander Terent'ev, Lutz Ackermann, Svetlana Tsogoeva

Version 1 posted 19 August 2021

575

Downloads

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

521

Downloads

Chemistry

Working Paper

Ringtail: a Python tool for efficient management and storage of virtual screening results

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

Version 1 posted 15 November 2022

412

Downloads

Chemistry

Working Paper

Design principle of heparanase inhibitors: a combined in vitro and in silico study

Yuzhao Zhang, Meijun Xiong, Zixin Chen, Gustavo Seabra, Jun Liu, Chenglong Li, Lina Cui

Version 1 posted 08 March 2023

210

Downloads

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

824

Downloads

Chemistry

Working Paper

Online tools to easily build augmented reality models of biomolecules that run right on the web

Fabio Cortés Rodríguez, Matteo Dal Peraro, Luciano Abriata

Version 2 posted 10 December 2021

390

Downloads

Chemistry

Working Paper

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

2,592

Downloads

Refine Search

52 results in Molecular modeling in Keywords: Molecular modeling

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

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

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

Artemisinin and Quinoline Hybrid Compounds Inhibit Replication of SARS-CoV-2 In Vitro

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

Ringtail: a Python tool for efficient management and storage of virtual screening results

Design principle of heparanase inhibitors: a combined in vitro and in silico study

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

Online tools to easily build augmented reality models of biomolecules that run right on the web

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

52 results in Keywords: Molecular modeling