@article {2020|2131,
	title = {Tau R3-R4 Domain Dimer of the Wild Type and Phosphorylated Ser356 Sequences. I. In Solution by Atomistic Simulations.},
	journal = {J Phys Chem B},
	year = {2020},
	month = {2020 Mar 27},
	abstract = {<p>In Alzheimer\&$\#$39;s disease, neurofibrillary lesions correlate with cognitive deficits and consist of inclusions of tau protein with cross-β structure. A stable dimeric form of soluble tau has been evidenced in the cells, but its high-resolution structure is missing in solution. We know, however, that cryo-electron microscopy (c-EM) of full-length tau in the brain of an individual with AD displays a core of eight β-sheets with a C-shaped architecture spanning the R3-R4 repeat domain, while the rest of the protein is very flexible. To address the conformational ensemble of the dimer, we performed atomistic replica exchange molecular dynamics simulations on the tau R3-R4 domain starting from the c-EM configuration. We find that the wild type tau R3-R4 dimer explores elongated, U-shaped, V-shaped and globular forms rather than the C-shape. Phosphorylation of Ser356, pSer356, is known to block the interaction between the tau protein and the amyloid-β42 peptide. Standard molecular dynamics simulations of this phosphorylated sequence for a total of 5 microseconds compared to its wild type counterpart show a modulation of the population of β-helices and accessible topologies, and a decrease of intermediates near the fibril like conformers.</p>
},
	issn = {1520-5207},
	doi = {10.1021/acs.jpcb.0c00574},
	author = {Philippe Derreumaux and Man, Viet Hoang and Wang, Junmei and Phuong Hoang Nguyen}
}
@article {2019|2110,
	title = {Effects of all-atom molecular mechanics force fields on amyloid peptide assembly: the case of aβ16{\textendash}22 dimer},
	journal = {Journal of chemical theory and computation},
	volume = {15},
	year = {2019},
	pages = {1440{\textendash}1452},
	author = {Man, Viet Hoang and He, Xibing and Philippe Derreumaux and Ji, Beihong and Xie, Xiang-Qun and Phuong Hoang Nguyen and Wang, Junmei}
}
@article {2019|2108,
	title = {Interaction mechanism between the focused ultrasound and lipid membrane at the molecular level},
	journal = {The Journal of chemical physics},
	volume = {150},
	year = {2019},
	pages = {215101},
	author = {Man, Viet Hoang and Li, Mai Suan and Wang, Junmei and Philippe Derreumaux and Phuong Hoang Nguyen}
}
@article {2019|2107,
	title = {Nonequilibrium atomistic molecular dynamics simulation of tubular nanomotor propelled by bubble propulsion},
	journal = {The Journal of chemical physics},
	volume = {151},
	year = {2019},
	pages = {024103},
	author = {Man, Viet Hoang and Li, Mai Suan and Wang, Junmei and Philippe Derreumaux and Phuong Hoang Nguyen}
}
@article {2018|2112,
	title = {Breaking down cellulose fibrils with a mid-infrared laser},
	journal = {Cellulose},
	volume = {25},
	year = {2018},
	pages = {5553{\textendash}5568},
	author = {Domin, Dominik and Man, Viet Hoang and Van-Oanh, Nguyen-Thi and Wang, Junmei and Kawasaki, Takayasu and Philippe Derreumaux and Phuong Hoang Nguyen}
}
@article {2018|2111,
	title = {Molecular mechanism of the cell membrane pore formation induced by bubble stable cavitation},
	journal = {The Journal of Physical Chemistry B},
	volume = {123},
	year = {2018},
	pages = {71{\textendash}78},
	author = {Man, Viet Hoang and Truong, Phan Minh and Li, Mai Suan and Wang, Junmei and Van-Oanh, Nguyen-Thi and Philippe Derreumaux and Phuong Hoang Nguyen}
}
