Solvate Suite: A Command-Line Interface for Molecular Simulations and Multiscale Microsolvation Modeling DOI
Otávio L. Santana, Daniel G. Silva, Sidney R. Santana

et al.

Journal of Chemical Information and Modeling, Journal Year: 2024, Volume and Issue: 64(9), P. 3767 - 3778

Published: April 15, 2024

In this work, we introduce the Solvate Suite, a comprehensive and modular command-line interface designed for molecular simulation microsolvation modeling. The suite interfaces with widely used scientific software, streamlining computational experiments liquid systems through automated creation of boxes topology adjustable parameters. Furthermore, it has features graphical statistical analysis simulated properties extraction trajectory configurations various filters. Additionally, introduces innovative strategies modeling multiscale approach, employing equilibrated dynamics to identify favorable solute–solvent interactions enabling full cluster optimization free-energy calculations without imaginary frequency contamination.

Language: Английский

Solvate Suite: A Command-Line Interface for Molecular Simulations and Multiscale Microsolvation Modeling DOI
Otávio L. Santana, Daniel G. Silva, Sidney R. Santana

et al.

Journal of Chemical Information and Modeling, Journal Year: 2024, Volume and Issue: 64(9), P. 3767 - 3778

Published: April 15, 2024

In this work, we introduce the Solvate Suite, a comprehensive and modular command-line interface designed for molecular simulation microsolvation modeling. The suite interfaces with widely used scientific software, streamlining computational experiments liquid systems through automated creation of boxes topology adjustable parameters. Furthermore, it has features graphical statistical analysis simulated properties extraction trajectory configurations various filters. Additionally, introduces innovative strategies modeling multiscale approach, employing equilibrated dynamics to identify favorable solute–solvent interactions enabling full cluster optimization free-energy calculations without imaginary frequency contamination.

Language: Английский

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