Enhancing MD simulations: ASGARD’s automated analysis for GROMACS-Reference-Cited by-同舟云学术

Enhancing MD simulations: ASGARD’s automated analysis for GROMACS

Published:2024-05-16 Issue: Volume: Page:1-13
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Rodríguez-Martínez Alejandro¹²^ORCID,Nelen Jochem¹^ORCID,Carmena-Bargueño Miguel¹^ORCID,Martínez-Cortés Carlos¹^ORCID,Luque Irene²^ORCID,Pérez-Sánchez Horacio¹^ORCID

Affiliation:

1. Structural Bioinformatics and High Performance Computing Research Group (BIO-HPC), UCAM Universidad Católica de Murcia (UCAM), Murcia, Spain

2. Departamento de Química Física, Instituto de Biotecnología y Unidad de Excelencia de Química aplicada a Biomedicina y Medioambiente Universidad de Granada. Campus Fuentenueva s/n, Granada, Spain

Funder

Plan Propio de Investigación de la UCAM

European Union NextGenerationEU

Publisher

Informa UK Limited

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2024.2349527

Reference34 articles.

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3. Preclinical characterization of an intravenous coronavirus 3CL protease inhibitor for the potential treatment of COVID19

4. Predicting Ligand Binding Affinity with Alchemical Free Energy Methods in a Polar Model Binding Site

5. AmberTools

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