Results 61 to 70 of about 359,528 (286)
Molecular Flexibility in Crystal Structure Prediction
, 2011 The packing of molecules in solids greatly affects the properties of the bulk materials. This is particularly important for the pharmaceutical industry, where the discovery of crystal forms at a late stage of process development can have disastrous ...
Kazantsev, Andrey, Kazantsev, Andrey
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Molecular Oncology, EarlyView.A‐to‐I editing of miRNAs, particularly miR‐200b‐3p, contributes to HGSOC progression by enhancing cancer cell proliferation, migration and 3D growth. The edited form is linked to poorer patient survival and the identification of novel molecular targets.
Magdalena Niemira +14 more
wiley +1 more source
How Accurate Can Crystal Structure Predictions Be for High-Energy Molecular Crystals?
Molecules, 2023 Molecular crystals have shallow potential energy landscapes, with multiple local minima separated by very small differences in total energy. Predicting molecular packing and molecular conformation in the crystal generally requires ab initio methods of ...
Xavier Bidault, Santanu Chaudhuri
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Thermal Stabilization of the HCP Phase in Titanium
, 2003 We have used a tight-binding model that is fit to first-principles electronic-structure calculations for titanium to calculate quasi-harmonic phonons and the Gibbs free energy of the hexagonal close-packed (hcp) and omega crystal structures. We show that
A.R. Kutsar +27 more
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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 +8 more
wiley +1 more source
Design and discovery of a novel Half-Heusler transparent hole conductor made of all-metallic heavy elements [PDF]
, 2014 Metallic conductors that are optically transparent represent a rare breed of generally contraindicated physical properties that are nevertheless critically needed for application where both functionalities are crucial.
Mason, Thomas O. +6 more
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Cytoplasmic p21 promotes stemness of colon cancer cells via activation of the NFκB pathway
Molecular Oncology, EarlyView.Cytoplasmic p21 promotes colorectal cancer stem cell (CSC) features by destabilizing the NFκB–IκB complex, activating NFκB signaling, and upregulating BCL‐xL and COX2. In contrast to nuclear p21, cytoplasmic p21 enhances spheroid formation and stemness transcription factor CD133.
Arnatchai Maiuthed +10 more
wiley +1 more source
Shotgun crystal structure prediction using machine-learned formation energies
npj Computational MaterialsStable or metastable crystal structures of assembled atoms can be predicted by finding the global or local minima of the energy surface within a broad space of atomic configurations. Generally, this requires repeated first-principles energy calculations,
Chang Liu +7 more
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CrySPY: a crystal structure prediction tool accelerated by machine learning
Science and Technology of Advanced Materials: Methods, 2021 We have developed an open-source software called CrySPY, which is a crystal structure prediction tool written in Python 3, and runs on Unix/Linux platforms.
Tomoki Yamashita +10 more
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Computational predictions of energy materials using density functional theory [PDF]
, 2016 In the search for new functional materials, quantum mechanics is an exciting starting point. The fundamental laws that govern the behaviour of electrons have the possibility, at the other end of the scale, to predict the performance of a material for a ...
Jain, A, Persson, KA, Shin, Y
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