Results 71 to 80 of about 9,913,960 (313)

Molecular Simulation of Thermo-osmotic Slip. [PDF]

Physical Review Letters, 2017
Thermo-osmotic slip-the flow induced by a thermal gradient along a surface-is a well-known phenomenon, but curiously there is a lack of robust molecular-simulation techniques to predict its magnitude. Here, we compare three different molecular-simulation
Raman S. Ganti, Yawei Liu, D. Frenkel
semanticscholar   +1 more source

Structural instability impairs function of the UDP‐xylose synthase 1 Ile181Asn variant associated with short‐stature genetic syndrome in humans

FEBS Letters, EarlyView.
The Ile181Asn variant of human UDP‐xylose synthase (hUXS1), associated with a short‐stature genetic syndrome, has previously been reported as inactive. Our findings demonstrate that Ile181Asn‐hUXS1 retains catalytic activity similar to the wild‐type but exhibits reduced stability, a looser oligomeric state, and an increased tendency to precipitate ...
Tuo Li, Pedro A. Sánchez‐Murcia, Bernd Nidetzky   +2 more
wiley   +1 more source

Predicting the phase behavior of hydrogen in NaCl brines by molecular simulation for geological applications

BSGF - Earth Sciences Bulletin, 2019
Hydrogen is targeted to have a significant influence on the energy mix in the upcoming years. Its underground injection is an efficient solution for large-scale and long-term storage.
Cristina Lopez-Lazaro, P. Bachaud, I. Moretti, N. Ferrando   +3 more
semanticscholar   +1 more source

Modeling hepatic fibrosis in TP53 knockout iPSC‐derived human liver organoids

Molecular Oncology, EarlyView.
This study developed iPSC‐derived human liver organoids with TP53 gene knockout to model human liver fibrosis. These organoids showed elevated myofibroblast activation, early disease markers, and advanced fibrotic hallmarks. The use of profibrotic differentiation medium further amplified the fibrotic signature seen in the organoids.
Mustafa Karabicici, Soheil Akbari, Ceyda Caliskan, Canan Celiker, Ozden Oz, Leman Binokay, Gökhan Karakulah, Serif Senturk, Esra Erdal   +8 more
wiley   +1 more source

Umbrella Refinement of Ensembles—An Alternative View of Ensemble Optimization

Molecules
The elucidation of protein dynamics, especially in the context of intrinsically disordered proteins, is challenging and requires cooperation between experimental studies and computational analysis.
Johannes Stöckelmaier, Tümay Capraz, Chris Oostenbrink   +2 more
doaj   +1 more source

Nonequilibrium molecular dynamics simulation of rapid directional solidification

, 2000
We present the results of non-equilibrium molecular dynamics simulations for the growth of a solid binary alloy from its liquid phase. The regime of high pulling velocities, $V$, for which there is a progressive transition from solute segregation to ...
A. A. Wheeler, A. Karma, A. Karma, B. Billia, C. F. Richardson, D. Beeman, D. Frenkel, D. K. Chokappa, F. Ercolessi, F. F. Abraham, Franck Celestini, J. S. Rowlinson, J. W. Cahn, Jean-Marc Debierre, K. Kassner, K. W. Jacobsen, M. J. Aziz, M. J. P. Nijmeijer, M. R. Hitchcock, M. S. Daw, N. A. Ahmad, P. Z. Coura, R. F. Wood, R. F. Wood, R. F. Wood, X. Cottin   +25 more
core   +2 more sources

Minimal positive design for self-assembly of the Archimedean tilings [PDF]

, 2016
A challenge of molecular self-assembly is to understand how to design particles that self-assemble into a desired structure and not any of a potentially large number of undesired structures.
Whitelam, Stephen
core   +2 more sources

A synthetic benzoxazine dimer derivative targets c‐Myc to inhibit colorectal cancer progression

Molecular Oncology, EarlyView.
Benzoxazine dimer derivatives bind to the bHLH‐LZ region of c‐Myc, disrupting c‐Myc/MAX complexes, which are evaluated from SAR analysis. This increases ubiquitination and reduces cellular c‐Myc. Impairing DNA repair mechanisms is shown through proteomic analysis.
Nicharat Sriratanasak, Bodee Nutho, Worawat Wattanathana, Narumon Phaonakrop, Bunnatut Panasawatwong, Katharina Erlenbach‐Wuensch, Sittiruk Roytrakul, Regine Schneider‐Stock, Pithi Chanvorachote   +8 more
wiley   +1 more source

Graphenyldiene: A new sp2-graphene-like nanosheet

Carbon Trends
The race and the discovery of novel two-dimensional (2D) carbon-based materials have been intensified because many are suitable for energy storage systems, thermoelectric devices, and catalysis applications.
José A.S. Laranjeira, Nicolas F. Martins, Pablo A. Denis, Julio R. Sambrano   +3 more
doaj   +1 more source

Aggressive prostate cancer is associated with pericyte dysfunction

Molecular Oncology, EarlyView.
Tumor‐produced TGF‐β drives pericyte dysfunction in prostate cancer. This dysfunction is characterized by downregulation of some canonical pericyte markers (i.e., DES, CSPG4, and ACTA2) while maintaining the expression of others (i.e., PDGFRB, NOTCH3, and RGS5).
Anabel Martinez‐Romero, Ane Martinez‐Larrinaga, Joaquim Grego‐Bessa, Saioa Garcia‐Longarte, Hielke van Splunder, Ianire Astobiza, Amaia Ercilla, Laura Bozal‐Basterra, Isabel Mendizabal, Pilar Villacampa, Arkaitz Carracedo, Mariona Graupera   +11 more
wiley   +1 more source