全部文献期刊学位论文会议报纸专利标准年鉴图书|学者科研项目
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作者:Takako Takeda , Stephen H. Bryant
来源:[J].The AAPS Journal(IF 4.386), 2017, Vol.19 (5), pp.1264-1275Springer
摘要:The prediction of drug-target interactions (DTIs) is of extraordinary significance to modern drug discovery in terms of suggesting new drug candidates and repositioning old drugs. Despite technological advances, large-scale experimental determination of DTIs is still expensive an...
作者:Takako Takeda , Yanli Wang , Stephen H. Bryant
来源:[J].Journal of Computer-Aided Molecular Design(IF 3.172), 2016, Vol.30 (4), pp.323-330Springer
摘要:Abstract(#br)Stimulation of the PI3K/Akt/mTOR pathway, which controls cell proliferation and growth, is often observed in cancer cell. Inhibiting both PI3K and mTOR in this pathway can switch off Akt activation and hence, plays a powerful role for modulating this pathway. PK...
作者:Takako Takeda , Dmitri K. Klimov
来源:[J].Biophysical Journal(IF 3.668), 2008, Vol.95 (4), pp.1758-1772Elsevier
摘要:Abstract(#br)Using all-atom molecular dynamics, we study the temperature-induced dissociation of A β monomers from the fibril protofilament. To accelerate conformational sampling, simulations are performed at elevated temperatures and peptide concentrations. By computing fre...
作者:Takako Takeda , Dmitri K. Klimov
来源:[J].Biophysical Journal(IF 3.668), 2009, Vol.96 (11), pp.4428-4437Elsevier
摘要:Abstract(#br)Using replica exchange molecular dynamics simulations and an all-atom implicit solvent model, we probed the energetics of A β 10–40 fibril growth. The analysis of the interactions between incoming A β peptides and the fibril led us to two conclusions. First, con...
作者:Takako Takeda , Dmitri K. Klimov
来源:[J].Journal of Molecular Biology(IF 3.905), 2007, Vol.368 (4), pp.1202-1213Elsevier
摘要:Abstract(#br)The mechanisms of deposition and dissociation are implicated in the assembly of amyloid fibrils. To investigate the kinetics of unbinding of Aβ 16–22 monomers from preformed fibrils, we use molecular dynamics (MD) simulations and the structures for Aβ 16–22...
作者:Takako Takeda , Dmitri K. Klimov
来源:[J].Biophysical Journal(IF 3.668), 2008, Vol.96 (2), pp.442-452Elsevier
摘要:Abstract(#br)Replica exchange molecular dynamics and an all-atom implicit solvent model are used to probe the thermodynamics of deposition of Alzheimer's A β monomers on preformed amyloid fibrils. Consistent with the experiments, two deposition stages have been identified. T...
作者:E. Prabhu Raman , Takako Takeda , Dmitri K. Klimov
来源:[J].Biophysical Journal(IF 3.668), 2009, Vol.97 (7), pp.2070-2079Elsevier
摘要:Abstract(#br)Using replica exchange molecular dynamics simulations and the implicit solvent model we probed binding of ibuprofen to A β 10–40 monomers and amyloid fibrils. We found that the concave (CV) fibril edge has significantly higher binding affinity for ibuprofen than...

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