المؤلفون: Borges-Araújo L; Instituto de Tecnologia Química e Biológica António Xavier, Universidade Nova de Lisboa, Av. da República, 2780-157 Oeiras, Portugal.; Molecular Microbiology and Structural Biochemistry, UMR 5086 CNRS & University of Lyon, 7 Passage du Vercors, Lyon F-69367, France., Borges-Araújo AC; Instituto de Tecnologia Química e Biológica António Xavier, Universidade Nova de Lisboa, Av. da República, 2780-157 Oeiras, Portugal., Ozturk TN; Physical and Life Sciences (PLS) Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Ramirez-Echemendia DP; Centre for Molecular Simulation and Department of Biological Sciences, University of Calgary, Calgary, Alberta, Canada, T2N 1N4., Fábián B; Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Max-von-Laue Straße 3, 60438 Frankfurt am Main, Germany., Carpenter TS; Physical and Life Sciences (PLS) Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Thallmair S; Frankfurt Institute for Advanced Studies, Ruth-Moufang-Straße 1, 60438 Frankfurt am Main, Germany., Barnoud J; Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, U.K.; CiTIUS Intelligent Technologies Research Centre, University of Santiago de Compostela, Rúa de Jenaro de la Fuente, 15705 Santiago de Compostela, Spain., Ingólfsson HI; Physical and Life Sciences (PLS) Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Hummer G; Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Max-von-Laue Straße 3, 60438 Frankfurt am Main, Germany.; Institute of Biophysics, Goethe University Frankfurt, 60438 Frankfurt am Main, Germany., Tieleman DP; Centre for Molecular Simulation and Department of Biological Sciences, University of Calgary, Calgary, Alberta, Canada, T2N 1N4., Marrink SJ; Groningen Biomolecular Sciences and Biotechnology Institute, University of Groningen, Nijenborgh 7, 9747 AG Groningen, The Netherlands., Souza PCT; Molecular Microbiology and Structural Biochemistry, UMR 5086 CNRS & University of Lyon, 7 Passage du Vercors, Lyon F-69367, France., Melo MN; Instituto de Tecnologia Química e Biológica António Xavier, Universidade Nova de Lisboa, Av. da República, 2780-157 Oeiras, Portugal.

المصدر: Journal of chemical theory and computation [J Chem Theory Comput] 2023 Oct 24; Vol. 19 (20), pp. 7387-7404. Date of Electronic Publication: 2023 Oct 05.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE

مواضيع طبية MeSH: Molecular Dynamics Simulation* , Lipid Bilayers*, Hydrophobic and Hydrophilic Interactions ; Cholesterol

المؤلفون: Bhatia H; Computing Directorate, Lawrence Livermore National Laboratory, Livermore, CA, 94550, USA. Electronic address: https://twitter.com/@harshbhatia85., Aydin F; Physical and Life Sciences (PLS) Directorate, Lawrence Livermore National Laboratory, Livermore, CA, 94550, USA., Carpenter TS; Physical and Life Sciences (PLS) Directorate, Lawrence Livermore National Laboratory, Livermore, CA, 94550, USA., Lightstone FC; Physical and Life Sciences (PLS) Directorate, Lawrence Livermore National Laboratory, Livermore, CA, 94550, USA., Bremer PT; Computing Directorate, Lawrence Livermore National Laboratory, Livermore, CA, 94550, USA., Ingólfsson HI; Physical and Life Sciences (PLS) Directorate, Lawrence Livermore National Laboratory, Livermore, CA, 94550, USA., Nissley DV; RAS Initiative, The Cancer Research Technology Program, Frederick National Laboratory, Frederick, MD, 21701, USA. Electronic address: nissleyd@mail.nih.gov., Streitz FH; Physical and Life Sciences (PLS) Directorate, Lawrence Livermore National Laboratory, Livermore, CA, 94550, USA. Electronic address: streitz1@llnl.gov.

المصدر: Current opinion in structural biology [Curr Opin Struct Biol] 2023 Jun; Vol. 80, pp. 102569. Date of Electronic Publication: 2023 Mar 24.

نوع المنشور: Journal Article; Review; Research Support, U.S. Gov't, Non-P.H.S.; Research Support, Non-U.S. Gov't

بيانات الدورية: Publisher: Elsevier Science Country of Publication: England NLM ID: 9107784 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-033X (Electronic) Linking ISSN: 0959440X NLM ISO Abbreviation: Curr Opin Struct Biol Subsets: MEDLINE

مواضيع طبية MeSH: Molecular Dynamics Simulation*, Molecular Conformation

المؤلفون: Ingólfsson HI; Physical and Life Sciences (PLS) Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Bhatia H; Computing Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Aydin F; Physical and Life Sciences (PLS) Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Oppelstrup T; Physical and Life Sciences (PLS) Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., López CA; Theoretical Biology and Biophysics Group, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Stanton LG; Department of Mathematics and Statistics, San José State University, San José, California 95192, United States., Carpenter TS; Physical and Life Sciences (PLS) Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Wong S; Physical and Life Sciences (PLS) Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Di Natale F; Computing Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Zhang X; Physical and Life Sciences (PLS) Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Moon JY; Computing Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Stanley CB; Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States., Chavez JR; Computing Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Nguyen K; Theoretical Biology and Biophysics Group, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Dharuman G; Physical and Life Sciences (PLS) Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Burns V; Theoretical Biology and Biophysics Group, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Shrestha R; RAS Initiative, The Cancer Research Technology Program, Frederick National Laboratory, Frederick, Maryland 21701, United States., Goswami D; RAS Initiative, The Cancer Research Technology Program, Frederick National Laboratory, Frederick, Maryland 21701, United States., Gulten G; RAS Initiative, The Cancer Research Technology Program, Frederick National Laboratory, Frederick, Maryland 21701, United States., Van QN; RAS Initiative, The Cancer Research Technology Program, Frederick National Laboratory, Frederick, Maryland 21701, United States., Ramanathan A; Computing, Environment & Life Sciences (CELS) Directorate, Argonne National Laboratory, Lemont, Illinois 60439, United States., Van Essen B; Computing Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Hengartner NW; Theoretical Biology and Biophysics Group, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Stephen AG; RAS Initiative, The Cancer Research Technology Program, Frederick National Laboratory, Frederick, Maryland 21701, United States., Turbyville T; RAS Initiative, The Cancer Research Technology Program, Frederick National Laboratory, Frederick, Maryland 21701, United States., Bremer PT; Computing Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Gnanakaran S; Theoretical Biology and Biophysics Group, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Glosli JN; Physical and Life Sciences (PLS) Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Lightstone FC; Physical and Life Sciences (PLS) Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Nissley DV; RAS Initiative, The Cancer Research Technology Program, Frederick National Laboratory, Frederick, Maryland 21701, United States., Streitz FH; Physical and Life Sciences (PLS) Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States.

المصدر: Journal of chemical theory and computation [J Chem Theory Comput] 2023 May 09; Vol. 19 (9), pp. 2658-2675. Date of Electronic Publication: 2023 Apr 19.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE

مواضيع طبية MeSH: Molecular Dynamics Simulation* , Membrane Proteins*/chemistry, Cell Membrane/metabolism ; Machine Learning ; Lipids

المؤلفون: López CA; Theoretical Biology and Biophysics, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Zhang X; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Aydin F; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Shrestha R; NCI RAS Initiative, Cancer Research Technology Program, Frederick National Laboratory for Cancer Research, Frederick, Maryland 21701, United States., Van QN; NCI RAS Initiative, Cancer Research Technology Program, Frederick National Laboratory for Cancer Research, Frederick, Maryland 21701, United States., Stanley CB; Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States., Carpenter TS; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Nguyen K; Theoretical Biology and Biophysics, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Patel LA; Theoretical Biology and Biophysics, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.; Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Chen; NCI RAS Initiative, Cancer Research Technology Program, Frederick National Laboratory for Cancer Research, Frederick, Maryland 21701, United States., Burns V; Theoretical Biology and Biophysics, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Hengartner NW; Theoretical Biology and Biophysics, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Reddy TJE; Theoretical Biology and Biophysics, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Bhatia H; Computing Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Di Natale F; Computing Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Tran TH; NCI RAS Initiative, Cancer Research Technology Program, Frederick National Laboratory for Cancer Research, Frederick, Maryland 21701, United States., Chan AH; NCI RAS Initiative, Cancer Research Technology Program, Frederick National Laboratory for Cancer Research, Frederick, Maryland 21701, United States., Simanshu DK; NCI RAS Initiative, Cancer Research Technology Program, Frederick National Laboratory for Cancer Research, Frederick, Maryland 21701, United States., Nissley DV; NCI RAS Initiative, Cancer Research Technology Program, Frederick National Laboratory for Cancer Research, Frederick, Maryland 21701, United States., Streitz FH; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Stephen AG; NCI RAS Initiative, Cancer Research Technology Program, Frederick National Laboratory for Cancer Research, Frederick, Maryland 21701, United States., Turbyville TJ; NCI RAS Initiative, Cancer Research Technology Program, Frederick National Laboratory for Cancer Research, Frederick, Maryland 21701, United States., Lightstone FC; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Gnanakaran S; Theoretical Biology and Biophysics, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Ingólfsson HI; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Neale C; Theoretical Biology and Biophysics, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.

المصدر: Journal of chemical theory and computation [J Chem Theory Comput] 2022 Aug 09; Vol. 18 (8), pp. 5025-5045. Date of Electronic Publication: 2022 Jul 22.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE

مواضيع طبية MeSH: Lipid Bilayers*/chemistry , Molecular Dynamics Simulation*, Humans ; Protein Structure, Secondary ; Proteins/chemistry

المؤلفون: Ingólfsson HI; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550., Neale C; Theoretical Biology and Biophysics Group, Los Alamos National Laboratory, Los Alamos, NM 87545., Carpenter TS; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550., Shrestha R; RAS Initiative, The Cancer Research Technology Program, Frederick National Laboratory, Frederick, MD 21701., López CA; Theoretical Biology and Biophysics Group, Los Alamos National Laboratory, Los Alamos, NM 87545., Tran TH; RAS Initiative, The Cancer Research Technology Program, Frederick National Laboratory, Frederick, MD 21701., Oppelstrup T; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550., Bhatia H; Computing Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550., Stanton LG; Department of Mathematics and Statistics, San José State University, San José, CA 95192., Zhang X; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550., Sundram S; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550., Di Natale F; Computing Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550., Agarwal A; Theoretical Biology and Biophysics Group, Los Alamos National Laboratory, Los Alamos, NM 87545., Dharuman G; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550., Kokkila Schumacher SIL; Data Centric Systems, IBM T. J. Watson Research Center, Yorktown Heights, NY 10598., Turbyville T; RAS Initiative, The Cancer Research Technology Program, Frederick National Laboratory, Frederick, MD 21701., Gulten G; RAS Initiative, The Cancer Research Technology Program, Frederick National Laboratory, Frederick, MD 21701., Van QN; RAS Initiative, The Cancer Research Technology Program, Frederick National Laboratory, Frederick, MD 21701., Goswami D; RAS Initiative, The Cancer Research Technology Program, Frederick National Laboratory, Frederick, MD 21701., Jean-Francois F; RAS Initiative, The Cancer Research Technology Program, Frederick National Laboratory, Frederick, MD 21701., Agamasu C; RAS Initiative, The Cancer Research Technology Program, Frederick National Laboratory, Frederick, MD 21701., Chen; RAS Initiative, The Cancer Research Technology Program, Frederick National Laboratory, Frederick, MD 21701., Hettige JJ; Theoretical Biology and Biophysics Group, Los Alamos National Laboratory, Los Alamos, NM 87545., Travers T; Theoretical Biology and Biophysics Group, Los Alamos National Laboratory, Los Alamos, NM 87545., Sarkar S; Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, NM 87545., Surh MP; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550., Yang Y; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550., Moody A; Computing Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550., Liu S; Computing Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550., Van Essen BC; Computing Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550., Voter AF; Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545., Ramanathan A; Computing, Environment & Life Sciences Directorate, Argonne National Laboratory, Lemont, IL 60439., Hengartner NW; Theoretical Biology and Biophysics Group, Los Alamos National Laboratory, Los Alamos, NM 87545., Simanshu DK; RAS Initiative, The Cancer Research Technology Program, Frederick National Laboratory, Frederick, MD 21701., Stephen AG; RAS Initiative, The Cancer Research Technology Program, Frederick National Laboratory, Frederick, MD 21701., Bremer PT; Computing Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550., Gnanakaran S; Theoretical Biology and Biophysics Group, Los Alamos National Laboratory, Los Alamos, NM 87545., Glosli JN; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550., Lightstone FC; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550., McCormick F; RAS Initiative, The Cancer Research Technology Program, Frederick National Laboratory, Frederick, MD 21701; frank.mccormick@ucsf.edu nissleyd@mail.nih.gov streitz1@llnl.gov.; Helen Diller Family Comprehensive Cancer Center, University of California, San Francisco, CA 94115., Nissley DV; RAS Initiative, The Cancer Research Technology Program, Frederick National Laboratory, Frederick, MD 21701; frank.mccormick@ucsf.edu nissleyd@mail.nih.gov streitz1@llnl.gov., Streitz FH; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550; frank.mccormick@ucsf.edu nissleyd@mail.nih.gov streitz1@llnl.gov.

المصدر: Proceedings of the National Academy of Sciences of the United States of America [Proc Natl Acad Sci U S A] 2022 Jan 04; Vol. 119 (1).

نوع المنشور: Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S.

بيانات الدورية: Publisher: National Academy of Sciences Country of Publication: United States NLM ID: 7505876 Publication Model: Print Cited Medium: Internet ISSN: 1091-6490 (Electronic) Linking ISSN: 00278424 NLM ISO Abbreviation: Proc Natl Acad Sci U S A Subsets: MEDLINE

مواضيع طبية MeSH: Machine Learning* , Molecular Dynamics Simulation* , Protein Multimerization* , Signal Transduction*, Cell Membrane/*enzymology , Lipids/*chemistry , Proto-Oncogene Proteins p21(ras)/*chemistry, Humans

المؤلفون: 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.

المصدر: 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.

نوع المنشور: Journal Article; Research Support, U.S. Gov't, Non-P.H.S.

بيانات الدورية: 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

مواضيع طبية MeSH: Deep Learning* , Molecular Dynamics Simulation*, Entropy ; Humans ; Hydrophobic and Hydrophilic Interactions ; Thermodynamics

المؤلفون: Sun D; Biosciences and Biotechnology Division, Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Peyear TA; Department of Physiology and Biophysics, Weill Cornell Medicine, New York, New York 10065, United States., Bennett WFD; Biosciences and Biotechnology Division, Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Holcomb M; Biosciences and Biotechnology Division, Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., He S; Biosciences and Biotechnology Division, Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Zhu F; Biosciences and Biotechnology Division, Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Lightstone FC; Biosciences and Biotechnology Division, Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Andersen OS; Department of Physiology and Biophysics, Weill Cornell Medicine, New York, New York 10065, United States., Ingólfsson HI; Biosciences and Biotechnology Division, Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States.

المصدر: Journal of medicinal chemistry [J Med Chem] 2020 Oct 22; Vol. 63 (20), pp. 11809-11818. Date of Electronic Publication: 2020 Oct 01.

نوع المنشور: Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't

بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 9716531 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-4804 (Electronic) Linking ISSN: 00222623 NLM ISO Abbreviation: J Med Chem Subsets: MEDLINE

مواضيع طبية MeSH: Molecular Dynamics Simulation*, Gramicidin/*chemistry , Lipid Bilayers/*chemistry , Pharmaceutical Preparations/*chemistry, Gramicidin/metabolism ; Hydrophobic and Hydrophilic Interactions ; Lipid Bilayers/metabolism ; Pharmaceutical Preparations/metabolism

المؤلفون: Ingólfsson HI; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550, United States., Bhatia H; Center for Applied Scientific Computing, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550, United States., Zeppelin T; Department of Chemistry and the Interdisciplinary Nanoscience Center (iNANO), Aarhus University, Langelandsgade 140, 8000 Aarhus, Denmark., Bennett WFD; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550, United States., Carpenter KA; Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States., Hsu PC; Department of Chemistry and the Interdisciplinary Nanoscience Center (iNANO), Aarhus University, Langelandsgade 140, 8000 Aarhus, Denmark., Dharuman G; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550, United States., Bremer PT; Center for Applied Scientific Computing, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550, United States.; Center for Extreme Data Management Analysis and Visualization (CEDMAV) Institute, University of Utah, 72 South Central Campus Drive, Salt Lake City, Utah 84112, United States., Schiøtt B; Department of Chemistry and the Interdisciplinary Nanoscience Center (iNANO), Aarhus University, Langelandsgade 140, 8000 Aarhus, Denmark., Lightstone FC; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550, United States., Carpenter TS; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550, United States.

المصدر: The journal of physical chemistry. B [J Phys Chem B] 2020 Sep 10; Vol. 124 (36), pp. 7819-7829. Date of Electronic Publication: 2020 Aug 31.

نوع المنشور: Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S.

بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101157530 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5207 (Electronic) Linking ISSN: 15205207 NLM ISO Abbreviation: J Phys Chem B Subsets: MEDLINE

مواضيع طبية MeSH: Lipid Bilayers* , Molecular Dynamics Simulation*, Cell Membrane ; Membranes ; Proteins

المؤلفون: Hammons JA; Materials Science Division, Physical and Life Science Directorate, Lawrence Livermore National Laboratory, USA. hammons3@llnl.gov., Ingólfsson HI, Lee JRI, Carpenter TS, Sanborn J, Tunuguntla R, Yao YC, Weiss TM, Noy A, Van Buuren T

المصدر: Nanoscale [Nanoscale] 2020 Mar 21; Vol. 12 (11), pp. 6545-6555. Date of Electronic Publication: 2020 Mar 11.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: RSC Pub Country of Publication: England NLM ID: 101525249 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 2040-3372 (Electronic) Linking ISSN: 20403364 NLM ISO Abbreviation: Nanoscale Subsets: MEDLINE

مواضيع طبية MeSH: Molecular Dynamics Simulation*, Lipid Bilayers/*chemistry , Nanotubes, Carbon/*chemistry , Porins/*chemistry, X-Ray Diffraction

المؤلفون: Bhatia H; Center for Applied Scientific Computing, Computation Directorate , Lawrence Livermore National Laboratory , Livermore , California 94550 , United States., Ingólfsson HI; Biosciences and Biotechnology Division, Physical and Life Sciences Directorate , Lawrence Livermore National Laboratory , Livermore , California 94550 , United States., Carpenter TS; Biosciences and Biotechnology Division, Physical and Life Sciences Directorate , Lawrence Livermore National Laboratory , Livermore , California 94550 , United States., Lightstone FC; Biosciences and Biotechnology Division, Physical and Life Sciences Directorate , Lawrence Livermore National Laboratory , Livermore , California 94550 , United States., Bremer PT; Center for Applied Scientific Computing, Computation Directorate , Lawrence Livermore National Laboratory , Livermore , California 94550 , United States.

المصدر: Journal of chemical theory and computation [J Chem Theory Comput] 2019 Nov 12; Vol. 15 (11), pp. 6411-6421. Date of Electronic Publication: 2019 Oct 31.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE

مواضيع طبية MeSH: Molecular Dynamics Simulation* , Software*, Cell Membrane/*chemistry, Animals ; Lipid Bilayers/chemistry