Results 51 to 60 of about 106,304 (285)

Global analysis of the energy landscapes of molecular crystal structures by applying the threshold algorithm

Communications Chemistry, 2022
Current crystal structure prediction methods for anticipating polymorphism are lacking in their ability to provide information on the depth of each energy minimum and the possible transition paths and energy barriers between polymorph structures. Here, a
Shiyue Yang, Graeme M. Day
doaj   +1 more source

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

Prediction and Theoretical Characterization of p-Type Organic Semiconductor Crystals for Field-Effect Transistor Applications

, 2014
The theoretical prediction and characterization of the solid-state structure of organic semiconductors has tremendous potential for the discovery of new high performance materials.
Atahan-Evrenk, Şule, Şule Atahan-Evrenk, Alán Aspuru-Guzik, Atahan Evrenk, Şule, Aspuru-Guzik, Alan   +4 more
core   +1 more source

Structural insights and therapeutic targets in Acinetobacter baumannii capsule biosynthesis

FEBS Letters, EarlyView.
Hypervirulent KL49 A. baumannii's capsular polysaccharide contains the nonulosonic acid 8‐epi‐Leg5,7Ac2, synthesized by epimerization via ElaA, ElaB, and ElaC. Crystal structures of ElaA, ElaB, and ElaC reveal their role in CMP‐Leg5,7Ac2 synthesis and regioselective C8 epimerization.
Woo Cheol Lee, Junho Jeong, Chae Yeong Lee, Hyunjoon Cho, Man Hwan Oh, Je Chul Lee, Jee‐Young Lee, Yangmee Kim   +7 more
wiley   +1 more source

(Co-)Crystal Structure Prediction with Machine Learned Potentials

, 2023
Molecular crystals are a class of materials that are held together by weak van der Waals interactions that have applications in pharmaceuticals, organic electronics, and energetic materials.
Dana O’Connor (12962899)
core   +1 more source

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

The role of miR‐335‐5p in the redifferentiation of BRAF p.V600E thyroid cancers

Molecular Oncology, EarlyView.
The BRAF p.V600E mutation promotes thyroid cancer dedifferentiation and radioiodine resistance. Using a network approach, we identified miR‐335‐5p as a key regulator of BRAF‐mutated thyroid tumors. Restoring miR‐335‐5p increased thyroid‐specific gene expression and iodine uptake in cells and organoids.
Valeria Pecce, Simone Bini, Marialuisa Sponziello, Giorgio Grani, Giulia Fiscon, Paola Paci, Lorenzo Farina, Rosa Falcone, Valentina Maggisano, Sebastiano Filetti, Cosimo Durante, Antonella Verrienti   +11 more
wiley   +1 more source

Corrosion resistance prediction of high-entropy alloys: framework and knowledge graph-driven method integrating composition, processing, and crystal structure

npj Materials Degradation
The prediction of corrosion resistance in High-entropy alloys (HEAs) faces challenges due to previous machine learning methods not fully capturing the interdependencies between composition, processing, and crystal structure.
Guangxuan Song, Dongmei Fu, Yongjie Lin, Lingwei Ma, Dawei Zhang   +4 more
doaj   +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

Quantum Mechanical-Based Stability Evaluation of Crystal Structures for HIV-Targeted Drug Cabotegravir

Molecules, 2021
The long-acting parenteral formulation of the HIV integrase inhibitor cabotegravir (GSK744) is currently being developed to prevent HIV infections, benefiting from infrequent dosing and high efficacy.
Yanqiang Han, Hongyuan Luo, Qianqian Lu, Zeying Liu, Jinyun Liu, Jiarui Zhang, Zhiyun Wei, Jinjin Li   +7 more
doaj   +1 more source