Results 161 to 170 of about 236,648 (327)

Addressing current challenges in cancer immunotherapy with mathematical and computational modeling

, 2017
The goal of cancer immunotherapy is to boost a patient's immune response to a tumor. Yet, the design of an effective immunotherapy is complicated by various factors, including a potentially immunosuppressive tumor microenvironment, immune-modulating ...
Adler, Adam J., Konstorum, Anna, Laubenbacher, Reinhard, Vella, Anthony T.   +3 more
core   +1 more source

High‐Yield Synthesis of Fe‐NC Electrocatalysts Using Mg2+ Templating and Schiff‐Base Porous Organic Polymers

Advanced Functional Materials, EarlyView.
Fe─NC porous oxygen reduction electrocatalysts are prepared employing a 2,4,6‐Triaminopyrimidine‐based porous organic polymer, a Mg2+ Lewis acid, and a low‐temperature cation exchange protocol. Using the polymer precursor achieves high pyrolysis yields and results in atomically dispersed FeNx sites. The resulting catalysts feature hierarchical porosity
Eliot Petitdemange, Jinjie Zhu, Angus Pedersen, Joseph Parker, S. Esmael Balaghi, Shaohua Li, Silvia Favero, José Ignacio Martínez, Sarah Haigh, Maria‐Magdalena Titirici, Anna Fischer, Jesús Barrio   +11 more
wiley   +1 more source

Digital Discovery of Synthesizable Metal−Organic Frameworks via Molecular Dynamics‑Informed, High‑Fidelity Deep Learning

Advanced Functional Materials, EarlyView.
Tabular foundation model interrogates the synthetic likelihood of metal−organic frameworks. Abstract Metal–organic frameworks (MOFs) are celebrated for their chemical and structural versatility, and in‑silico screening has significantly accelerated their discovery; yet most hypothetical MOFs (hMOFs) never reach the bench because their synthetic ...
Xiaoyu Wu, Rui Zheng, Quan Liu, Jianwen Jiang   +3 more
wiley   +1 more source

In silico exploration of nitrogenase in Ensifer fredii unraveling structural homology functional and phylogenetic relationships and molecular dynamics

Discover Chemistry
The nitrogenase Fe protein, central to nitrogen fixation, has been extensively studied, However, the X-ray structure of the Nase-Fe protein from Ensifer fredii is essential for understanding its function and stability, yet this structure is absent from ...
Mohamed Hnini, Karim Rabeh
doaj   +1 more source

From In‐Silico Optimized Microfabrication to Experimental Validation: Engineering a Tridimensional Epi‐Intraneural Interface

Advanced Functional Materials, EarlyView.
An epi‐intraneural interface is developed through in silico optimization and a novel tridimensional microfabrication pipeline. The device integrates penetrating and epineural contacts on a flexible substrate. Mechanical, electrochemical, and in vivo testing in rat and pig reveal robust implantation, low‐threshold activation, and site‐dependent ...
Federico Ciotti, Andrea Cimolato, Noemi Gozzi, Pietro Palopoli, Luca Brugnoli, Natalija Katic Secerovic, Rebecca Gallivan, Alexander Shokurov, Carlo Menon, Johannes Weichart, Ignacio Delgado‐Martinez, Weiguo Song, Stavros Zanos, Xavier Navarro, Stanisa Raspopovic   +14 more
wiley   +1 more source

Computer Assisted Geometry Optimization for in silico [PDF]

Applied Medical Informatics, 2011
This paper aimed to present a methodology for the geometry optimization of molecules in order to analyze structure-activity/property relationships. The main objective was to reduce the probability of carrying out misleading analyses while preparing the ...
Lorentz JÄNTSCHI
doaj  

PRELIVE: A Framework for Predicting Lipid Nanoparticles In Vivo Efficacy and Reducing Reliance on Animal Testing

Advanced Functional Materials, EarlyView.
PREdicting LNP In Vivo Efficacy (PRELIVE) framework enables the prediction of lipid nanoparticle (LNPs) organ‐specific delivery through dual modeling approaches. Composition‐based models using formulation parameters and protein corona‐based models using biological fingerprints both achieve high predictive accuracy across multiple organs.
Belal I. Hanafy, Chuan‐En Lu, Kai Liu, Audrey Gallud   +3 more
wiley   +1 more source

Translational Considerations for Injectable Biomaterials and Bioscaffolds to Repair and Regenerate Brain Tissue

Advanced Healthcare Materials, EarlyView.
The repair and regeneration of brain tissue faces both biological and technical challenges. Injectable bioscaffolds offer new opportunities to stimulate tissue regrowth in the brain by recruiting neural stem cells. Here, the translational issues are reviewed that need to be address to advance this promising new therapeutic approach from the bench to ...
Michel Modo, Alena Kisel
wiley   +1 more source

Chemical Analysis and Biological Potential of Cotton Lavender Ethanolic Extract (Santolina chamaecyparissus L., Asteraceae)

Horticulturae
Cotton lavender (Santolina chamaecyparissus L., Asteraceae) is a widespread medicinal and ornamental plant. This study aimed to evaluate the preliminary and detailed chemical composition as well as the biological activity of ethanolic extract. As part of
Katarina Radovanović, Dajana Vukić, Nebojša Kladar, Maja Hitl, Neda Gavarić, Milica Aćimović   +5 more
doaj   +1 more source

In-silico identification of small molecule benzofuran-1,2,3-triazole hybrids as potential inhibitors targeting EGFR in lung cancer via ligand-based pharmacophore modeling and molecular docking studies

In Silico Pharmacology, 2023
S. Sushanth Kumar, Iqra Ali, Faheem Abbas, Nimra Khan, Manoj Kumar Gupta, M. Garg, Saroj Kumar, Deepak Kumar   +7 more
semanticscholar   +1 more source