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Concerted proton transfer in Cytochrome c oxidase from DFTB3/MM PMF calculations. Note in particular the transiently doubly protonated Glu286 and downward rotation of PRDa3; see Goyal et al., Chem. Sci. 6, 826-841 (2015) |
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ATP hydrolysis in the closed state of myosin from DFTB3/MM thermal string calculations; see Lu et al., Biochem. 56, 1482-1497 (2017) |
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Effect of surface coverage on the chain flexibility and thus electron transfer to diamond surface; see Ruther et al., J. Am. Chem. Soc. 135, 5751-5761 (2013) |
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Curvature generation in membrane by asymmetric LysoPC insertion; see Yoo et al., Biophys. J. 97, 2267-2276 (2009) |
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Gating transition of MscL from finite element analysis; see Tang et al., Biophys. J. 95, 563; 581 (2008) |
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Gating transition of MscL from finite element analysis viewed from a different angle; see Tang et al., Biophys. J. 95, 563; 581 (2008) |
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Transition path for the isomerization of Tyr106 in the signaling protein, CheY, using transition path sampling; see L. Ma and QC JACS 129, 10261-10268 (2007) |
