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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: woods c. 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
Rapid decomposition and visualisation of protein-ligand binding free energies by residue and by water.
Woods CJ, Malaisree M, Michel J, Long B, McIntosh-Smith S, Mulholland AJ. Woods CJ, et al. Faraday Discuss. 2014;169:477-99. doi: 10.1039/c3fd00125c. Epub 2014 May 27. Faraday Discuss. 2014. PMID: 25340314
While observation of such events can promote understanding of binding and unbinding pathways, it does not alone provide information about the molecular drivers for protein-ligand association, nor guidance on how a ligand could be optimised to better bind to the protein. We have d …
While observation of such events can promote understanding of binding and unbinding pathways, it does not alone provide information about th …
1,861 results