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Predicting Small Molecule Transfer Free Energies by Combining Molecular Dynamics Simulations and Deep Learning.

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Title: Predicting Small Molecule Transfer Free Energies by Combining Molecular Dynamics Simulations and Deep Learning.
Authors: Bennett WFD; Biochemical and Biophysical Systems Group, Biosciences and Biotechnology Division, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States., He S; Global Security Computing Applications, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States., Bilodeau CL; Biochemical and Biophysical Systems Group, Biosciences and Biotechnology Division, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States., Jones D; Global Security Computing Applications, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States., Sun D; Biochemical and Biophysical Systems Group, Biosciences and Biotechnology Division, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States., Kim H; Center for Applied Scientific Computing, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States., Allen JE; Global Security Computing Applications, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States., Lightstone FC; Biochemical and Biophysical Systems Group, Biosciences and Biotechnology Division, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States., Ingólfsson HI; Biochemical and Biophysical Systems Group, Biosciences and Biotechnology Division, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States.
Source: Journal of chemical information and modeling [J Chem Inf Model] 2020 Nov 23; Vol. 60 (11), pp. 5375-5381. Date of Electronic Publication: 2020 Sep 01.
Publication Type: Journal Article; Research Support, U.S. Gov't, Non-P.H.S.
Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: Predicting Small Molecule Transfer Free Energies by Combining Molecular Dynamics Simulations and Deep Learning.
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  Data: <searchLink fieldCode="AU" term="%22Bennett+WFD%22">Bennett WFD</searchLink>; Biochemical and Biophysical Systems Group, Biosciences and Biotechnology Division, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States.<br /><searchLink fieldCode="AU" term="%22He+S%22">He S</searchLink>; Global Security Computing Applications, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States.<br /><searchLink fieldCode="AU" term="%22Bilodeau+CL%22">Bilodeau CL</searchLink>; Biochemical and Biophysical Systems Group, Biosciences and Biotechnology Division, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States.<br /><searchLink fieldCode="AU" term="%22Jones+D%22">Jones D</searchLink>; Global Security Computing Applications, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States.<br /><searchLink fieldCode="AU" term="%22Sun+D%22">Sun D</searchLink>; Biochemical and Biophysical Systems Group, Biosciences and Biotechnology Division, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States.<br /><searchLink fieldCode="AU" term="%22Kim+H%22">Kim H</searchLink>; Center for Applied Scientific Computing, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States.<br /><searchLink fieldCode="AU" term="%22Allen+JE%22">Allen JE</searchLink>; Global Security Computing Applications, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States.<br /><searchLink fieldCode="AU" term="%22Lightstone+FC%22">Lightstone FC</searchLink>; Biochemical and Biophysical Systems Group, Biosciences and Biotechnology Division, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States.<br /><searchLink fieldCode="AU" term="%22Ingólfsson+HI%22">Ingólfsson HI</searchLink>; Biochemical and Biophysical Systems Group, Biosciences and Biotechnology Division, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22American+Chemical+Society%22">American Chemical Society </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>101230060 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1549-960X (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2215499596%22">15499596 </searchLink><i>NLM ISO Abbreviation: </i>J Chem Inf Model <i>Subsets: </i>MEDLINE
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        Value: 10.1021/acs.jcim.0c00318
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              Text: 2020 Nov 23
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