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6 results in Keywords: structural bioinformatics

TeachOpenCADD 2021: Open Source and FAIR Python Pipelines to Assist in Structural Bioinformatics and Cheminformatics Research

Dominique Sydow, Jaime Rodríguez-Guerra, Talia B. Kimber, David Schaller, Corey J. Taylor, Yonghui Chen, Mareike Leja, Sakshi Misra, Michele Wichmann, Armin Ariamajd, Andrea Volkamer

Version 1 posted 13 December 2021

741

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Biological and Medicinal Chemistry

Working Paper

Secondary Metabolites from Caulerpa Cylindracea (Sonder) Could Be Alternative Natural Antiviral Compounds for COVID-19: A Further in Silico Proof

Levent Çavaş, Cengizhan Dag, Miguel Carmena-Bargueño, Carlos Martínez-Cortés, Horacio Pérez-Sánchez

Version 3 posted 12 July 2022

948

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Biological and Medicinal Chemistry

Working Paper

Enlighten2: Molecular Dynamics Simulations of Protein-Ligand Systems Made Accessible

Kirill Zinovjev, Marc W. van der Kamp

Version 2 posted 16 June 2020

2,260

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Theoretical and Computational Chemistry

Working Paper

ASGARD. A simple and automatic GROMACS tool to analyze Molecular Dynamic simulations

Alejandro Rodríguez-Martínez, Jochem Nelen, Miguel Carmena-Bargueño, Carlos Martínez-Cortés, Irene Luque, Horacio Pérez-Sánchez

Version 1 posted 14 February 2023

1,374

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Theoretical and Computational Chemistry

Working Paper

TOLEDO: Accelerated Maestro GUI molecular dynamics simulations

Miguel Carmena-Bargueño, Carlos Martínez-Cortés, Antonio Jesús Banegas-Luna, Horacio Pérez-Sánchez

Version 2 posted 01 June 2023

556

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Biological and Medicinal Chemistry

Working Paper

Structural Similarity of SARS-CoV2 Mpro and HCV NS3/4A Proteases Suggests New Approaches for Identifying Existing Drugs Useful as COVID-19 Therapeutics

Khushboo Bafna, Robert M. Krug, Gaetano Montelione

Version 1 posted 21 April 2020

2,340

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6 results in structural bioinformatics in Keywords: structural bioinformatics

TeachOpenCADD 2021: Open Source and FAIR Python Pipelines to Assist in Structural Bioinformatics and Cheminformatics Research

Secondary Metabolites from Caulerpa Cylindracea (Sonder) Could Be Alternative Natural Antiviral Compounds for COVID-19: A Further in Silico Proof

Enlighten2: Molecular Dynamics Simulations of Protein-Ligand Systems Made Accessible

ASGARD. A simple and automatic GROMACS tool to analyze Molecular Dynamic simulations

TOLEDO: Accelerated Maestro GUI molecular dynamics simulations

Structural Similarity of SARS-CoV2 Mpro and HCV NS3/4A Proteases Suggests New Approaches for Identifying Existing Drugs Useful as COVID-19 Therapeutics

6 results in Keywords: structural bioinformatics