Results 81 to 90 of about 359,528 (286)

Improvement of look ahead based on quadratic approximation for crystal structure prediction

Science and Technology of Advanced Materials: Methods, 2022
Crystal structure prediction based on first-principles calculations is usually time-consuming since a lot of candidate structures have to be locally optimized.
Tomoki Yamashita, Hirotaka Sekine
doaj   +1 more source

Evolutionary search for novel superhard materials: Methodology and applications to forms of carbon and TiO2

, 2011
We have developed a method for prediction of the hardest crystal structures in a given chemical system. It is based on the evolutionary algorithm USPEX (Universal Structure Prediction: Evolutionary Xtallography) and electronegativity-based hardness model
Lyakhov, Andriy O., Oganov, Artem R.
core   +1 more source

TRAIL‐PEG‐Apt‐PLGA nanosystem as an aptamer‐targeted drug delivery system potential for triple‐negative breast cancer therapy using in vivo mouse model

Molecular Oncology, EarlyView.
Aptamers are used both therapeutically and as targeting agents in cancer treatment. We developed an aptamer‐targeted PLGA–TRAIL nanosystem that exhibited superior therapeutic efficacy in NOD/SCID breast cancer models. This nanosystem represents a novel biotechnological drug candidate for suppressing resistance development in breast cancer.
Gulen Melike Demirbolat, Aslihan Kucuk, Omer Erdogan, Samed Ozer, Bensu Kozan, Tugba Cuceli, Erkan Gumus, Evrim Cevik, Ozge Cevik   +8 more
wiley   +1 more source

Crystal structure prediction based on diffusion model and graph network optimization

JPhys Materials
Accurately and quickly predicting the crystal structures of unknown materials can significantly accelerate the discovery of new materials. However, stable crystal structures only exist at the global minimum of formation energy, making optimization based ...
Tao Hong, Jiong Yang, Guixin Cao
doaj   +1 more source

Blind testing cross-linking/mass spectrometry under the auspices of the 11th critical assessment of methods of protein structure prediction (CASP11) [version 1; referees: 1 approved, 2 approved with reservations]

Wellcome Open Research, 2016
Determining the structure of a protein by any method requires various contributions from experimental and computational sides. In a recent study, high-density cross-linking/mass spectrometry (HD-CLMS) data in combination with ab initio structure ...
Adam Belsom, Michael Schneider, Lutz Fischer, Mahmoud Mabrouk, Kolja Stahl, Oliver Brock, Juri Rappsilber   +6 more
doaj   +1 more source

First-principles calculations and experimental studies of: XYZ 2 thermoelectric compounds: Detailed analysis of van der Waals interactions [PDF]

, 2018
First-principles calculations can accelerate the search for novel high-performance thermoelectric materials. However, the prediction of the thermoelectric properties is strongly dependent on the approximations used for the calculations.
Aydemir, U, Hao, S, Hautier, G, He, J, Hill, IG, Jain, A, Luo, Z, Pöhls, JH, Snyder, GJ, Sun, JP, White, MA, Wolverton, C, Zeng, X, Zhu, H   +13 more
core  

S(k) for Haldane Gap Antiferromagnets: Large-scale Numerical Results vs. Field Theory and Experiment

, 1993
The structure function, S(k), for the s=1, Haldane gap antiferromagnetic chain, is measured accurately using the recent density matrix renormalization group method, with chain-length 100.
D. V. Kveshchenko, Erik S. So/rensen, F. D. M. Haldane, H. J. Schulz, I. Affleck, I. Affleck, I. Affleck, I. Affleck, I. Affleck, I. Affleck, I. Affleck, I. Affleck, Ian Affleck, J. P. Renard, J. P. Renard, J. P. Renard, K. Nomura, M. Kolb, M. P. Nightingale, M. Takahashi, M. Takahashi, M. Takahashi, O. Golinelli, O. Golinelli, P. C. Hohenberg, R. Botet, R. Botet, S. Haas, S. Liang, S. Ma, S. R. White, S. R. White, T. Kennedy, W. J. L. Buyers   +33 more
core   +1 more source

Diabetes‐induced vascular calcification is associated with low pyrophosphate and its oral supplementation prevents calcification in diabetic mice

FEBS Open Bio, EarlyView.
Induction of diabetes in three different mouse strains uniformly resulted in an increase in TNAP activity and a reduction in pyrophosphate (PPi) in the circulation. Inhibition of TNAP restored plasma PPi. Diabetes‐induced calcification in the media layer of the aorta was detected only in the Abcc6−/− strain, which is predisposed to ectopic ...
Krisztina Fülöp, Eszter Kozák, Natália Tőkési, Lilian Kocsis, Anikó Kelemen, Zsuzsanna Geszti, Adriána Kutás, Mariann Harangi, Ágnes Diószegi, Zsolt Rapi, József Balla, Olivier Le Saux, András Váradi, Viola Pomozi   +13 more
wiley   +1 more source

Engineering tandem VHHs to target different epitopes to enhance antibody‐dependent cell‐mediated cytotoxicity

FEBS Open Bio, EarlyView.
Tandem VHH targeting distinct EGFR epitopes were engineered into a monovalent bispecific antibody (7D12‐EGA1‐Fc) with more potent ADCC without increasing affinity to EGFR. Structural modeling of 7D12‐EGA1‐Fc showed cross‐linking of separate EGFR domains to enhance CD16a engagement on NK cells.
Yuqiang Xu, Hao Jiang, Limin Chen, Fulai Zhou, Ying Jin, Mark L. Chiu   +5 more
wiley   +1 more source

Graph-text contrastive learning of inorganic crystal structure toward a foundation model of inorganic materials

Science and Technology of Advanced Materials: Methods
Developing foundation models for materials science has attracted attention. However, there is a lack of studies on inorganic materials due to the difficulty in the comprehensive representation of geometric concepts composing crystals: local atomic ...
Keisuke Ozawa, Teppei Suzuki, Shunsuke Tonogai, Tomoya Itakura   +3 more
doaj   +1 more source