Results 111 to 120 of about 449,170 (361)
CABS-flex 2.0: a web server for fast simulations of flexibility of protein structures
, 2018 Classical simulations of protein flexibility remain computationally expensive, especially for large proteins. A few years ago, we developed a fast method for predicting protein structure fluctuations that uses a single protein model as the input.
Ciemny, Maciej Pawel +6 more
core +1 more source
Substrate-Specific Inhibition Constants for Phospholipase A2 Acting on Unique Phospholipid Substrates in Mixed Micelles and Membranes Using Lipidomics. [PDF]
, 2019 Assaying lipolytic enzymes is extremely challenging because they act on water-insoluble lipid substrates, which are normally components of micelles, vesicles, and cellular membranes.
Armando, Aaron +2 more
core +6 more sources
Advanced Materials, EarlyView.Observation and detection of neurotransmitter dynamics in aqueous system has been hurdle for analytical fields due to its weak and reversible nature. A terahertz‐nanodisc metasurface which implements comprehensive detection over conformational change and selective sensing is introduced. Utilizing the THz regime photonics and biomimetic environment with
Taeyeon Kim +6 more
wiley +1 more source
Bioinformatics and Biology Insights, 2022 The inhibition of acetylcholinesterase plays a vital role in the treatment of Alzheimer disease. This study aimed to explore the acetylcholinesterase inhibition potential of Phyllanthus amarus and its phytoconstituents through an in vitro and in silico ...
Kolade O Faloye +10 more
doaj +1 more source
Efficient Incorporation of Protein Flexibility and Dynamics into Molecular Docking Simulations [PDF]
Biochemistry, 2011 Flexibility and dynamics are protein characteristics that are essential for the process of molecular recognition. Conformational changes in the protein that are coupled to ligand binding are described by the biophysical models of induced fit and conformational selection.
openaire +3 more sources
Responsive Polyelectrolyte Brushes in Applications: Functions, Stimuli, and Design Considerations
Advanced Materials, EarlyView.With advances in the synthesis of polyelectrolyte brushes, these coatings of surface‐grafted chains find uses in an increasing number of applications. This review summarizes three core aspects of these brushes: how they introduce functionality to surfaces; how external stimuli influence their properties; and what practical considerations should be ...
Leon A. Smook +3 more
wiley +1 more source
Data of the molecular dynamics simulations of mutations in the human connexin46 docking interface
Data in Brief, 2016 The structure of hCx26 derived from the X-ray analysis was used to generate a homology model for hCx46. Interacting connexin molecules were used as starting model for the molecular dynamics (MD) simulation using NAMD and allowed us to predict the dynamic behavior of hCx46wt and the cataract related mutant hCx46N188T as well as two artificial mutants ...
Patrik Schadzek +7 more
openaire +4 more sources
Artificial Intelligence‐Driven Nanoarchitectonics for Smart Targeted Drug Delivery
Advanced Materials, EarlyView.This perspective introduces an artificial intelligence (AI)‐driven nanoarchitectonics framework for targeted drug delivery, combining database‐guided nanocarrier design, machine learning (ML)‐assisted surface engineering with a designed targeting system, and in silico modeling for dynamic optimization.
Hayeon Bae +6 more
wiley +1 more source
Advanced Materials Technologies, EarlyView.A novel approach enables facile and reproducible fabrication of gold nanoparticle arrays with tunable near‐infrared plasmonic properties and enhanced sensing accuracy. Using advanced lithography and ion milling, combined with innovative surface chemistry, the approach minimizes ohmic losses and non‐specific sorption, improving biomolecular detection ...
Dario Cattozzo Mor +12 more
wiley +1 more source
Ultrasensitive Detection of FKBP12 Using a Synthetic Receptor‐Functionalized QCM Nanoplatform
Advanced Sensor Research, EarlyView.A reusable nanosensor platform for ultralow FKBP12 detection in physiological fluids is presented. Combining a gold‐coated QCM with a custom‐designed receptor in a self‐assembled monolayer, the device achieves picomolar sensitivity and high selectivity.
Martina Tozzetti +8 more
wiley +1 more source