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NE‐RDFE: A protocol and toolkit for computing relative dissociation free energies with GROMACS between dissimilar molecules using bidirectional nonequilibrium dual topology schemes.

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Title: NE‐RDFE: A protocol and toolkit for computing relative dissociation free energies with GROMACS between dissimilar molecules using bidirectional nonequilibrium dual topology schemes.
Authors: Macchiagodena, Marina1, Pagliai, Marco1, Procacci, Piero1, piero.procacci@unifi.it
Source: Journal of Computational Chemistry; 5/5/2023, Vol. 44 Issue 12, p1221-1230, 10p
Database: Applied Science & Technology Source
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Header DbId: aci
DbLabel: Applied Science & Technology Source
An: 162671910
AccessLevel: 2
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
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  Data: NE‐RDFE: A protocol and toolkit for computing relative dissociation free energies with GROMACS between dissimilar molecules using bidirectional nonequilibrium dual topology schemes.
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  Data: <searchLink fieldCode="AU" term="%22Macchiagodena%2C+Marina%22">Macchiagodena, Marina</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AU" term="%22Pagliai%2C+Marco%22">Pagliai, Marco</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AU" term="%22Procacci%2C+Piero%22">Procacci, Piero</searchLink><relatesTo>1</relatesTo>, <i>piero.procacci@unifi.it</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Computational+Chemistry%22">Journal of Computational Chemistry</searchLink>; 5/5/2023, Vol. 44 Issue 12, p1221-1230, 10p
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=aci&AN=162671910
RecordInfo BibRecord:
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    Identifiers:
      – Type: doi
        Value: 10.1002/jcc.27077
    Languages:
      – Code: eng
        Text: English
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      Pagination:
        PageCount: 10
        StartPage: 1221
    Titles:
      – TitleFull: NE‐RDFE: A protocol and toolkit for computing relative dissociation free energies with GROMACS between dissimilar molecules using bidirectional nonequilibrium dual topology schemes.
        Type: main
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            NameFull: Macchiagodena, Marina
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            NameFull: Pagliai, Marco
      – PersonEntity:
          Name:
            NameFull: Procacci, Piero
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          Dates:
            – D: 05
              M: 05
              Text: 5/5/2023
              Type: published
              Y: 2023
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              Value: 44
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              Value: 12
          Titles:
            – TitleFull: Journal of Computational Chemistry
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