Results 101 to 110 of about 6,076,909 (260)

Conformational Switching of Proteins on Material Surfaces Enabled by Peptide‐Oriented Adsorption

Advanced Functional Materials, EarlyView.
Responsive biointerfaces could be achieved using conformationally responsive proteins; however, their interconversion can be lost upon surface adsorption. Herein, we demonstrate that the incorporation a Au binding peptide into calmodulin allows for binding control on Au wherein the protein retains conformational switching. This capability was confirmed
Sakthirupini Ramamurthy, Kyle B. Meerbott, Lorenzo Travaglini, Garima S. Dobhal, Artur Sawicki, Marc R. Knecht, Tiffany R. Walsh, Dominic J. Glover   +7 more
wiley   +1 more source

Prediction of human drug clearance and anticipation of clinical drug-drug interaction potential from in vitro drug transport studies [PDF]

, 2014
A major concern in drug development is the characterization of new molecular entities (NMEs) with respect to their safety and efficacy. Both factors are determined by the drug’s exposure within the body which itself is affected by drug clearance ...
Kunze, Annett
core   +1 more source

Covalent Functionalization of 2D Semiconductors: A Roadmap to Advanced Electronic Devices

Advanced Functional Materials, EarlyView.
This Review presents recent advances in the covalent functionalization strategies for two‐dimensional semiconductors and their implementation in modern technologies. Layered materials are modified through diverse molecular chemistries (e.g., thiols, diazonium salts, alkyl halides, and electron‐deficient species) to tailor their surface properties ...
Ramiro Quirós‐Ovies, Bin Han, Paolo Samorì   +2 more
wiley   +1 more source

Enhancing Drug-Target Affinity Prediction with Multi-scale Graph Attention Network and Attention Mechanism [PDF]

Drug-target affinity (DTA) prediction is critical to drug discovery, yet traditional experimental methods are expensive and time-consuming. Existing computational approaches often struggle with limitations in representing the structural and sequential ...
Kurniawan, Isman, Yusuf, Muhammad Rizky Yusfian   +1 more
core   +1 more source

Deep Contrastive Learning for High-Throughput Prediction of Drug Resistance Mutations from Sequences. [PDF]

Adv Sci (Weinh)
This study presents DeepMutDTA, a deep learning framework aimed at predicting mutation‐induced changes in protein‐drug interactions and prioritizing variants potentially linked to drug resistance. Trained on large‐scale data, it incorporates SimSiam‐MuTF, a label‐aware contrastive fine‐tuning strategy that encourages separation between WT and MT ...
Hu X, Zhang P, Wu S, Sun H, Li M, Tsoka S, Sheng Z, Deng L.   +7 more
europepmc   +2 more sources

Nitride MXenes Beyond Carbides: Bridging the Gap Between Computational Prediction and Experimental Realization

Advanced Functional Materials, EarlyView.
Nitride MXenes remain constrained by a persistent gap between computational prediction and experimental realization. This Review identifies the thermodynamic, kinetic, and chemical barriers limiting their synthesis, critically evaluates emerging fabrication routes, and proposes a multidimensional computational‐experimental framework to accelerate the ...
Naresh Varnakavi, Masoud Soroush
wiley   +1 more source

DTBind: A Mechanism-Driven Deep Learning Framework for Accurate Prediction of Drug–Target Molecular Recognition

Research
Accurate prediction of drug–target molecular recognition is essential for early-stage drug discovery, spanning binding occurrence, binding site localization, and binding affinity estimation.
Qiuyu Li, Zeyu Xu, Yanhao Zhu, Wanyun Zhou, Mingming Guan, Shiqing Zhao, Mengyuan Liu, Bin Liu, Juntao Liu   +8 more
doaj   +1 more source

Microfluidic Nano‐Assembly of Red‐Blood‐Cell (RBC) Lipids and Components for Engineering Extracellular Vesicles

Advanced Healthcare Materials, EarlyView.
Engineered red blood cell‐derived extracellular vesicles (eRBCEVs) are synthesized via controlled microfluidic assembly from native RBC lipids, enabling tunable encapsulation of proteins, nucleic acids, nanoparticles, and viral vectors. The platform demonstrates reproducible nanoscale architecture, preserved membrane composition, and functional cargo ...
Chiranth K. Nagaraj, Xilal Y. Rima, Kim T. Nguyen, Courtney Culkins, Nana Boateng, Jacob Doon‐Ralls, Alejandro Bresolin, Xin Huang, Hong Li, Vahedi Amid, Ajeet Pal Singh, Dharti Shantaram, Anastasiia Amari, Mangesh D. Hade, Nicholas R. Merriam, Zachary D. Schultz, Scott Q. Harper, Nizar Y. Saad, Setty M. Magaña, Willa A. Hsueh, Rachel E. Kopec, Blaise R. Kimmel, Andre F. Palmer, Eduardo Reátegui   +23 more
wiley   +1 more source

The processes of reform in Victoria’s alcohol and other drug sector, 2011-2014 [PDF]

, 2014
This paper explores issues and concerns related to the 2014 alcohol and other drug sector recommissioning process in Victoria. Overview In mid-2014, the Victorian Alcohol and Drug Association approached the Drug Policy Modelling Program, at the ...
Drug Policy Modelling Program
core  

MM-DRPNet: A multimodal dynamic radial partitioning network for enhanced protein–ligand binding affinity prediction

Computational and Structural Biotechnology Journal
Accurate prediction of drug-target binding affinity remains a fundamental challenge in contemporary drug discovery. Despite significant advances in computational methods for protein-ligand binding affinity prediction, current approaches still face ...
Dayan Liu, Tao Song, Shudong Wang
doaj   +1 more source