Results 51 to 60 of about 6,867,350 (304)

Molecular dynamics studies of anomalous transport in rarefied gas flows [PDF]

, 2010
We investigate the thermodynamically non-equilibrium gas dynamics by measuring molecular free path distribution functions, inter-molecular collision rates and wall dependent mean free path (MFP) profiles using the molecular dynamics (MD) method.
Dongari, Nishanth, Zhang, Yonghao, Reese, Jason   +2 more
core   +3 more sources

Structural insights into an engineered feruloyl esterase with improved MHET degrading properties

FEBS Letters, EarlyView.
A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa, Konstantinos Makryniotis, Theofani‐Iosifina Sousani, Evangelos Topakas, Vangelis Daskalakis, Maria Dimarogona   +5 more
wiley   +1 more source

In situ and real-time ultrafast spectroscopy of photoinduced reactions in perovskite nanomaterials

Nature Communications
By employing two synchronized mode-locked femtosecond lasers and interferometric detection of the pump-probe spectra—referred to as asynchronous and interferometric transient absorption—we have developed a method for broad dynamic range and rapid data ...
Gi Rim Han, Mai Ngoc An, Hyunmin Jang, Noh Soo Han, JunWoo Kim, Kwang Seob Jeong, Tai Hyun Yoon, Minhaeng Cho   +7 more
doaj   +1 more source

Ultrafast fluxional exchange dynamics in electrolyte solvation sheath of lithium ion battery

Nature Communications, 2017
The lithium solvation structure in the electrolyte solution for lithium-ion batteries has not been fully understood. Here, the authors show ultrafast fluxional exchange of carbonate solvent molecules in and out of lithium-ion solvation sheath utilizing ...
Kyung-Koo Lee, Kwanghee Park, Hochan Lee, Yohan Noh, Dorota Kossowska, Kyungwon Kwak, Minhaeng Cho   +6 more
doaj   +1 more source

Laser scanning reflection-matrix microscopy for aberration-free imaging through intact mouse skull

Nature Communications, 2020
Microscopic imaging of the brain usually requires thinning of the skull, as it causes complex aberration. Here, the authors introduce a label-free imaging modality termed laser scanning reflection-matrix microscopy, which allows for correcting these ...
Seokchan Yoon, Hojun Lee, Jin Hee Hong, Yong-Sik Lim, Wonshik Choi   +4 more
doaj   +1 more source

Gut microbiome and aging—A dynamic interplay of microbes, metabolites, and the immune system

FEBS Letters, EarlyView.
Age‐dependent shifts in microbial communities engender shifts in microbial metabolite profiles. These in turn drive shifts in barrier surface permeability of the gut and brain and induce immune activation. When paired with preexisting age‐related chronic inflammation this increases the risk of neuroinflammation and neurodegenerative diseases.
Aaron Mehl, Eran Blacher
wiley   +1 more source

Coupling Constant pH Molecular Dynamics with Accelerated Molecular Dynamics [PDF]

Journal of Chemical Theory and Computation, 2010
An extension of the constant pH method originally implemented by Mongan et al. (J. Comput. Chem.2004, 25, 2038-2048) is proposed in this study. This adapted version of the method couples the constant pH methodology with the enhanced sampling technique of accelerated molecular dynamics, in an attempt to overcome the sampling issues encountered with ...
Williams, Sarah L, de Oliveira, César Augusto F, McCammon, J Andrew   +2 more
openaire   +3 more sources

Valosin‐containing protein counteracts ATP‐driven dissolution of FUS condensates through its ATPase activity in vitro

FEBS Letters, EarlyView.
Biomolecular condensates formed by fused in sarcoma (FUS) are dissolved by high ATP concentrations yet persist in cells. Using a reconstituted system, we demonstrate that valosin‐containing protein (VCP), an AAA+ ATPase, counteracts ATP‐driven dissolution of FUS condensates through its D2 ATPase activity.
Hitomi Kimura, Shin‐ichi Tate, Kyota Yasuda   +2 more
wiley   +1 more source

Validation of molecular dynamics simulation [PDF]

, 1998
How the results obtained by computer simulation of molecular systems can be validated is considered. The overall quality of the simulated properties of a molecular system will depend on (i) the quality of the theory or model, (ii) the accuracy of the ...
van Gunsteren, Wilfred F., Mark, A. E., van Gunsteren, W. F., Wilfred F. van Gunsteren, Mark, Alan E., Alan E. Mark   +5 more
core   +2 more sources

Hyperosmotic stress induces PARP1‐mediated HPF1‐dependent mono(ADP‐ribosyl)ation

FEBS Letters, EarlyView.
Sorbitol‐induced hyperosmotic stress rapidly induces reversible mono(ADP‐ribosyl)ation (MARylation) on PARP1 without the signs of genotoxic signaling. We show that PARP1 autoMARylation is HPF1 dependent and forms hydroxylamine‐resistant O‐glycosidic linkages.
Anna Georgina Kopasz, Mihály Mérey, Rebeka Vásárhelyi, Ramóna Pék, Victor Imburchia, László Henn, Adrián Kószó, Nicholas D. Lakin, Ivan Ahel, Sébastien Huet, Ágnes Czibula, Gyula Timinszky   +11 more
wiley   +1 more source