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ZENODO
Software . 2025
License: CC BY
Data sources: ZENODO
ZENODO
Software . 2025
License: CC BY
Data sources: Datacite
ZENODO
Software . 2025
License: CC BY
Data sources: Datacite
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Structures and simulation files for article "Fast Rational Enzyme Design by Computational Non-equilibrium Alchemical Transformations"

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 30 May 2025Publisher:Zenodo
Authors: Castillo-Orellana, Carlos;

doi: 10.5281/zenodo.15554552 , 10.5281/zenodo.15554551

Structures and simulation files for article "Fast Rational Enzyme Design by Computational Non-equilibrium Alchemical Transformations"

Abstract

Amber and Gromacs input files to run the MFEP simulations and the alchemical transformations together with the input structures and topologies

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Keywords

Files for molecular dynamics simulations

  • BIP!
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    selected citations
    These citations are derived from selected sources.
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    		 0
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    		 Average
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    		 Average
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    		 Average
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average