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Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software.

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Title: Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software.
Authors: Khalak, Yuriy1, Tresadern, Gary2, de Groot, Bert L.1, Gapsys, Vytautas1, vgapsys@gwdg.de
Source: Journal of Computer-Aided Molecular Design; 2021, Vol. 35 Issue 1, p49-61, 13p
Database: Applied Science & Technology Source
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DbLabel: Applied Science & Technology Source
An: 148499326
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PubType: Academic Journal
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  Data: Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software.
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  Data: <searchLink fieldCode="AU" term="%22Khalak%2C+Yuriy%22">Khalak, Yuriy</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AU" term="%22Tresadern%2C+Gary%22">Tresadern, Gary</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AU" term="%22de+Groot%2C+Bert+L%2E%22">de Groot, Bert L.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AU" term="%22Gapsys%2C+Vytautas%22">Gapsys, Vytautas</searchLink><relatesTo>1</relatesTo>, <i>vgapsys@gwdg.de</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Computer-Aided+Molecular+Design%22">Journal of Computer-Aided Molecular Design</searchLink>; 2021, Vol. 35 Issue 1, p49-61, 13p
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1007/s10822-020-00359-1
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      – Code: eng
        Text: English
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        PageCount: 13
        StartPage: 49
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      – TitleFull: Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software.
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            NameFull: Khalak, Yuriy
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            NameFull: Tresadern, Gary
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            NameFull: de Groot, Bert L.
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              Text: 2021
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              Value: 35
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            – TitleFull: Journal of Computer-Aided Molecular Design
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