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Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: A use case.
Wieczór M, Genna V, Aranda J, Badia RM, Gelpí JL, Gapsys V, de Groot BL, Lindahl E, Municoy M, Hospital A, Orozco M. Wieczór M, et al. Among authors: lindahl e. Wiley Interdiscip Rev Comput Mol Sci. 2022 May 30:e1622. doi: 10.1002/wcms.1622. Online ahead of print. Wiley Interdiscip Rev Comput Mol Sci. 2022. PMID: 35935573 Free PMC article.
Speeding up parallel GROMACS on high-latency networks.
Kutzner C, van der Spoel D, Fechner M, Lindahl E, Schmitt UW, de Groot BL, Grubmüller H. Kutzner C, et al. Among authors: lindahl e. J Comput Chem. 2007 Sep;28(12):2075-84. doi: 10.1002/jcc.20703. J Comput Chem. 2007. PMID: 17405124
Oncogenic mutations at the EGFR ectodomain structurally converge to remove a steric hindrance on a kinase-coupled cryptic epitope.
Orellana L, Thorne AH, Lema R, Gustavsson J, Parisian AD, Hospital A, Cordeiro TN, Bernadó P, Scott AM, Brun-Heath I, Lindahl E, Cavenee WK, Furnari FB, Orozco M. Orellana L, et al. Among authors: lindahl e. Proc Natl Acad Sci U S A. 2019 May 14;116(20):10009-10018. doi: 10.1073/pnas.1821442116. Epub 2019 Apr 26. Proc Natl Acad Sci U S A. 2019. PMID: 31028138 Free PMC article.
Molecular dynamics simulations.
Lindahl ER. Lindahl ER. Methods Mol Biol. 2008;443:3-23. doi: 10.1007/978-1-59745-177-2_1. Methods Mol Biol. 2008. PMID: 18446279
Sharing Data from Molecular Simulations.
Abraham M, Apostolov R, Barnoud J, Bauer P, Blau C, Bonvin AMJJ, Chavent M, Chodera J, Čondić-Jurkić K, Delemotte L, Grubmüller H, Howard RJ, Jordan EJ, Lindahl E, Ollila OHS, Selent J, Smith DGA, Stansfeld PJ, Tiemann JKS, Trellet M, Woods C, Zhmurov A. Abraham M, et al. Among authors: lindahl e. J Chem Inf Model. 2019 Oct 28;59(10):4093-4099. doi: 10.1021/acs.jcim.9b00665. Epub 2019 Oct 11. J Chem Inf Model. 2019. PMID: 31525920
199 results