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. |
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| 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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