Results 71 to 80 of about 359,528 (286)

Crystal structure predictions for disordered halobenzenes [PDF]

Physical Chemistry Chemical Physics, 2002
Two existing force fields were adjusted for optimal reproduction of the crystal structures and lattice energies of halogenated benzenes and naphthalenes. Crystal structure predictions, including structures with two independent molecules, were made for 21 compounds.
openaire   +3 more sources

Plecstatin inhibits hepatocellular carcinoma tumorigenesis and invasion through cytolinker plectin

Molecular Oncology, EarlyView.
The ruthenium‐based metallodrug plecstatin exerts its anticancer effect in hepatocellular carcinoma (HCC) primarily through selective targeting of plectin. By disrupting plectin‐mediated cytoskeletal organization, plecstatin inhibits anchorage‐dependent growth, cell polarization, and tumor cell dissemination.
Zuzana Outla, Jan Kosla, Magdalena Prechova, Lukas Frick, Patricia Bortel, Yasmin Borutzki, Andrea Bileck, Christopher Gerner, Samuel M. Meier‐Menches, Selma Osmanagic‐Myers, Martin Gregor   +10 more
wiley   +1 more source

Crystal structure generation with autoregressive large language modeling

Nature Communications
The generation of plausible crystal structures is often the first step in predicting the structure and properties of a material from its chemical composition.
Luis M. Antunes, Keith T. Butler, Ricardo Grau-Crespo   +2 more
doaj   +1 more source

Evolutionary Metadynamics: a Novel Method to Predict Crystal Structures [PDF]

, 2012
A novel method for crystal structure prediction, based on metadynamics and evolutionary algorithms, is presented here. This technique can be used to produce efficiently both the ground state and metastable states easily reachable from a reasonable ...
Andriy O. Lyakhov, Artem R. Oganov, Blöchl, Ekimov, Freeman, Gale, Goedecker, Kresse, Laio, Li, Li, Lyakhov, Lyakhov, Maddox, Mao, Martoňák, Martoňák, Martoňák, Oganov, Oganov, Oganov, Oganov, Oganov, Pannetier, Parrinello, Perdew, Pugh, Qiang Zhu, Raiteri, Tanigaki, Umemoto, Urusov, van Beest, Voter, Wales, Zhu   +35 more
core   +1 more source

Recurrent cancer‐associated ERBB4 mutations are transforming and confer resistance to targeted therapies

Molecular Oncology, EarlyView.
We show that the majority of the 18 analyzed recurrent cancer‐associated ERBB4 mutations are transforming. The most potent mutations are activating, co‐operate with other ERBB receptors, and are sensitive to pan‐ERBB inhibitors. Activating ERBB4 mutations also promote therapy resistance in EGFR‐mutant lung cancer.
Veera K. Ojala, Sini Ahonen, Sara Peltola, Aura Tuohisto‐Kokko, Olaya Esparta, Peppi Suominen, Anne Jokilammi, Iman Farahani, Deepankar Chakroborty, Nikol Dibus, Steffen Boettcher, Tomi T. Airenne, Mark S. Johnson, Lisa D. Eli, Klaus Elenius, Kari J. Kurppa   +15 more
wiley   +1 more source

A database of high-pressure crystal structures from hydrogen to lanthanum

Scientific Data
This paper introduces the HEX (High-pressure Elemental Xstals) database, a complete database of the ground-state crystal structures of the first 57 elements of the periodic table, from H to La, at 0, 100, 200 and 300 GPa.
Federico Giannessi, Simone Di Cataldo, Santanu Saha, Lilia Boeri   +3 more
doaj   +1 more source

Evolution of photonic structure on deformation of cholesteric elastomers

, 2001
We subject a monodomain cholesteric liquid crystal elastomer to uniaxial strain perpendicular to its helical axis and study the response of its texture to deformation.
Cicuta, P., Tajbakhsh, A. R., Terentjev, E. M.   +2 more
core   +1 more source

Peroxidasin enables melanoma immune escape by inhibiting natural killer cell cytotoxicity

Molecular Oncology, EarlyView.
Peroxidasin (PXDN) is secreted by melanoma cells and binds the NK cell receptor NKG2D, thereby suppressing NK cell activation and cytotoxicity. PXDN depletion restores NKG2D signaling and enables effective NK cell–mediated melanoma killing. These findings identify PXDN as a previously unrecognized immune evasion factor and a potential target to improve
Hsu‐Min Sung, David Bickel, Lena C. M. Krause, Daria Ezeriņa, Christian Ickes, Julian Wojtachnia, Christine S. Gibhardt, Magdalena Shumanska, Khadija Wahni, Andrea Paluschkiwitz, Julia Malo Pueyo, Ekaterina Baranova, Wim Vranken, Hedwig Stanisz, Ioana Stejerean‐Todoran, Michael P. Schön, Joris Messens, Ivan Bogeski   +17 more
wiley   +1 more source

CALYPSO: A method for crystal structure prediction [PDF]

Computer Physics Communications, 2012
We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materials at given chemical compositions and external conditions (e.g., pressure). The CALYPSO method is based on several major techniques (e.g.
Wang, Yanchao, Lv, Jian, Zhu, Li, Ma, Yanming   +3 more
openaire   +2 more sources

Dammarenediol II enhances etoposide‐induced apoptosis by targeting O‐GlcNAc transferase and Akt/GSK3β/mTOR signaling in liver cancer

Molecular Oncology, EarlyView.
Etoposide induces DNA damage, activating p53‐dependent apoptosis via caspase‐3/7, which cleaves PARP1. Dammarenediol II enhances this apoptotic pathway by suppressing O‐GlcNAc transferase activity, further decreasing O‐GlcNAcylation. The reduction in O‐GlcNAc levels boosts p53‐driven apoptosis and influences the Akt/GSK3β/mTOR signaling pathway ...
Jaehoon Lee, Byung‐Cheol Han, Gi‐Bang Koo, Jihye Park, Mijin Kwon, Young Bin Park, Jae‐Mun Choi, Seung‐Ho Lee, Sangho Roh   +8 more
wiley   +1 more source