StreaMD: the toolkit for high-throughput molecular dynamics simulations

Molecular dynamics simulations serve as a prevalent approach for investigating the dynamic behaviour of proteins and protein–ligand complexes. Due to its versatility and speed, GROMACS stands out as a commonly utilized software platform for executing molecular dynamics simulations. However, its effe...

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Veröffentlicht in:	Journal of cheminformatics Jg. 16; H. 1; S. 123 - 13
Hauptverfasser:	Ivanova, Aleksandra, Mokshyna, Olena, Polishchuk, Pavel
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Cham Springer International Publishing 05.11.2024 BioMed Central Ltd Springer Nature B.V BMC
Schlagworte:	Automation Chemistry Chemistry and Materials Science Computational Biology/Bioinformatics Computer Applications in Chemistry Distributed simulations Documentation and Information in Chemistry End users Fingerprints Force and energy GROMACS High-throughput molecular dynamics Ligands Molecular dynamics Protein binding Proteins Servers Simulation Simulation methods Software Theoretical and Computational Chemistry Toolkits Molecular dynamics Distributed simulations GROMACS High-throughput molecular dynamics
ISSN:	1758-2946, 1758-2946
Online-Zugang:	Volltext
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