Results 81 to 90 of about 1,416,280 (277)

The Search for Covalently Ligandable Proteins in Biological Systems

Molecules, 2016
This commentary highlights the recent article published in Nature, June 2016, titled: “Proteome-wide covalent ligand discovery in native biological systems”. They screened the whole proteome of different human cell lines and cell lysates.
Syed Lal Badshah, Yahia Nasser Mabkhot
doaj   +1 more source

Overlapped embedded fragment stochastic density functional theory for covalently-bonded materials [PDF]

The Journal of Chemical Physics, 2019
The stochastic density functional theory (DFT) [R. Baer et al., Phys. Rev. Lett. 111, 106402 (2013)] is a valuable linear-scaling approach to Kohn-Sham DFT that does not rely on the sparsity of the density matrix. Linear (and often sub-linear) scaling is achieved by introducing a controlled statistical error in the density, energy, and forces.
Ming Chen, Roi Baer, Daniel Neuhauser, Eran Rabani   +3 more
openaire   +5 more sources

Bio‐Inspired Biopolymeric Implantable Platform for Localized and Sustained Drug Delivery in Solid Tumor Treatment

Advanced Functional Materials, EarlyView.
A bio‐inspired biopolymeric implantable drug delivery platform enables localized and sustained release of 7‐ethyl‐10‐hydroxycamptothecin (SN‐38) in solid tumor treatment. The three‐dimensional (3D) structured crosslinked‐chitosan implants are fabricated via 3D‐printed molds and provide drug release over 3 months, significantly inhibiting tumor growth ...
Mercedes Lozano‐Garcia, Constantine Vogiatzis, Alejandra Planells‐Devesa, Emre Dikici, Caroline Vieira Maluf, Vasudev Vivekanand Nayak, Paulo G. Coelho, Lukasz Witek, Alicia Bilbao, Daniel Bilbao, Prasoon Mohan, Sapna Deo, Sylvia Daunert   +12 more
wiley   +1 more source

Theoretical Insight into Non-Covalent Complexes of Closo-Borate Anions [B_nH_n−1X]^y− with Glycine

Computation
Non-covalent contacts play a significant role in binding between fragments in supramolecular assemblies. Understanding the non-covalent binding capabilities of closo-borate anions and their derivatives is a significant research challenge, due to their ...
Ilya N. Klyukin, Anastasia V. Kolbunova, Alexander S. Novikov, Alexandra A. Klyukina, Konstantin Y. Zhizhin, Nikolay T. Kuznetsov   +5 more
doaj   +1 more source

Silicone Phase Behavior Resolves the Softness–Surface Functionality Trade‐Off in Emerging Stretchable Electronics

Advanced Functional Materials, EarlyView.
Ultrasoft silicone elastomers often sacrifice surface functionality for mechanical compliance. In Mold Star, low‐molecular‐weight species form a dispersed phase that weakens the network and passivates the surface. Solvent extraction removes this phase, unexpectedly improving both extensibility and metallization performance, enabling conductive ...
Gloria M. D'Amaral, Rahaf Nafez Hussein, Tiago Carneiro Gomes, Jordan E. Nicholson, Lauren J. Renaud, Emily J. Addison, Simon Rondeau‐Gagné, Tricia Breen Carmichael   +7 more
wiley   +1 more source

COOKIE-Pro: covalent inhibitor binding kinetics profiling on the proteome scale

Nature Communications
Covalent inhibitors are an emerging class of therapeutics, but methods to comprehensively profile their binding kinetics and selectivity across the proteome have been limited.
Hanfeng Lin, Bin Yang, Lang Ding, Yen-Yu Yang, Matthew V. Holt, Sung Yun Jung, Bing Zhang, Meng C. Wang, Jin Wang   +8 more
doaj   +1 more source

Fragment-based design of small molecule PCSK9 inhibitors using simulated annealing of chemical potential simulations.

PLoS ONE, 2019
PCSK9 is a protein secreted by the liver that binds to the low-density lipoprotein receptor (LDLR), causing LDLR internalization, decreasing the clearance of circulating LDL particles.
Frank Guarnieri, John L Kulp, John L Kulp, Ian S Cloudsdale   +3 more
doaj   +1 more source

Fragment-Based Covalent Ligand Screening Enables Rapid Discovery of Inhibitors for the RBR E3 Ubiquitin Ligase HOIP

Journal of the American Chemical Society, 2019
Modification of proteins with polyubiquitin chains is a key regulatory mechanism to control cellular behavior and alterations in the ubiquitin system are linked to many diseases.
H. Johansson, Yi-Chun Isabella Tsai, Ken G. M. Fantom, C. Chung, S. Kümper, L. Martino, Daniel A. Thomas, H. Eberl, M. Muelbaier, D. House, K. Rittinger   +10 more
semanticscholar   +1 more source

Increasing Inter‐Micellar Connectivity Toughens and Imparts Cooling‐Induced Shape Memory in Micellar Hydrogels

Advanced Functional Materials, EarlyView.
Oligomerizing Pluronic triblock copolymers provides a processing strategy for tuning the mechanical properties and stimuli‐responsive behaviors of micellar hydrogels. Varying oligomer fraction produces hydrogels spanning brittle to highly extensible responses; maintaining micellar architectures enables cooling‐induced reverse thermal shape memory and ...
Gourav Kumbhojkar, Eric Yang, Arman Moussavi, EunBi Oh, Haeji Kim, Wei Chen, Junsoo Kim, Sinan Keten, Ryan L. Truby   +8 more
wiley   +1 more source

(5E)-1-Benzyl-5-(3,3,3-trichloro-2-oxopropylidene)pyrrolidin-2-one

Acta Crystallographica Section E, 2014
In the crystal structure of the title compound, C14H12Cl3NO2, no classical hydrogen-bonding interactions are observed. The methylene fragments of the benzyl groups participate in non-classic hydrogen-bond interactions with the carbonyl O atoms of ...
Alex Fabiani Claro Flores, Darlene Correia Flores, Juliano Rosa de Menezes Vicenti, Lucas Pizzuti, Patrick Teixeira Campos   +4 more
doaj   +1 more source