Transferable neural networks for enhanced sampling of protein dynamics. J Chem Theory Comput. 2018 Mar 12;: Authors: Sultan MM, Wayment-Steele HK, Pande VS Abstract Variational auto-encoder frameworks have demonstrated success…
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Read moreREDOR NMR Reveals Multiple Conformers for a Protein Kinase C Ligand in a Membrane Environment. ACS Cent Sci. 2018 Jan 24;4(1):89-96 Authors: Yang H, Staveness D, Ryckbosch SM, Axtman AD,…
Read moreRelated Articles Markov State Models: From an Art to a Science. J Am Chem Soc. 2018 Jan 11;: Authors: Husic BE, Pande VS Abstract Markov state models (MSMs) are a…
Read moreA minimum variance clustering approach produces robust and interpretable coarse-grained models. J Chem Theory Comput. 2017 Dec 18;: Authors: Husic BE, McKiernan KA, Wayment-Steele HK, Sultan MM, Pande VS Abstract…
Read moreMillisecond dynamics of BTK reveal kinome-wide conformational plasticity within the apo kinase domain. Sci Rep. 2017 Nov 15;7(1):15604 Authors: Sultan MM, Denny RA, Unwalla R, Lovering F, Pande VS Abstract…
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Read moreRelated Articles Molecular dynamics simulations reveal ligand-controlled positioning of a peripheral protein complex in membranes. Nat Commun. 2017 02 23;8(1):6 Authors: Ryckbosch SM, Wender PA, Pande VS Abstract Bryostatin is…
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Read moreSimulated Dynamics of Glycans on Ligand-Binding Domain of NMDA Receptors Reveals Strong Dynamic Coupling between Glycans and Protein Core. J Chem Theory Comput. 2017 Oct 11;: Authors: Sinitskiy AV, Pande…
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