Results 101 to 110 of about 33,351,014 (255)

Quantum Chemical Approaches in Structure-Based Virtual Screening and Lead Optimization

Frontiers in Chemistry, 2018
Today computational chemistry is a consolidated tool in drug lead discovery endeavors. Due to methodological developments and to the enormous advance in computer hardware, methods based on quantum mechanics (QM) have gained great attention in the last 10
Claudio N. Cavasotto, Natalia S. Adler, Maria G. Aucar   +2 more
doaj   +1 more source

Radiative Thermal Management for Extreme Environments: Mechanisms and Design Strategies

Advanced Materials, EarlyView.
In this review, we discuss the fundamental mechanisms of radiative cooling and solar heating, material and structural design strategies, hybrid approaches integrating additional heat transfer pathways, and durability‐oriented designs addressing environmental stresses.
Hyung Rae Kim, Haeseong Kim, Joo Hwan Ko, Gil Ju Lee, Dae‐Hyeong Kim, Young Min Song   +5 more
wiley   +1 more source

Hybrid Structure-Based Virtual Screening Protocol for the Identification of Novel BACE1 Inhibitors

, 2009
BACE1, also called -secretase or memapsin 2, is an extensively studied aspartic protease, involved in etiopathogenesis and progression of Alzheimer’s disease (AD).
Manuel Mascarenhas, Nahren, Prabu, M, Vijayan, R S K, Ghoshal, Nanda   +3 more
core   +1 more source

Parity‐Dependent THz Harmonic Generation in Electrically Pumped Micro‐Lasers Exploiting Topological Insulator–Metamaterial Gratings

Advanced Materials, EarlyView.
Topological insulator–metamaterials integrated with electrically driven terahertz quantum cascade lasers enable parity‐dependent harmonic generation. Bulk‐dominated Bi2Se3 favors third‐harmonic emission at 9.96 THz, whereas topological‐surface‐state‐dominated Bi2Se3, Bi2Te3, and (Bi,Sb)2Te3 generate strong second harmonics near 6.5 THz.
Alessandra Di Gaspare, Craig S. Knox, Ahmet Yagmur, Sara Ghayeb Zamharir, Lianhe Li, Satoshi Sasaki, A. Giles Davies, Edmund H. Linfield, Joshua R. Freeman, Miriam S. Vitiello   +9 more
wiley   +1 more source

SLICE (SMARTS and Logic In ChEmistry): fast generation of molecules using advanced chemical synthesis logic and modern coding style

Journal of Cheminformatics
While virtual libraries of synthetically accessible compounds have exploded in size to many billions, our capacity to extract valuable drug leads from these vast databases remains limited by computational resources.
Stefi Nouleho Ilemo, Victorien Delannée, Olga Grushin, Philip Judson, Hitesh Patel, Marc C. Nicklaus, Nadya I. Tarasova   +6 more
doaj   +1 more source

Breaking Bottlenecks in Solid Electrolyte Discovery With Large Artificial Intelligence Models

Advanced Materials, EarlyView.
Large AI models are presented as a route to break key bottlenecks in solid electrolyte discovery by linking materials databases, machine‐learning interatomic potentials, large language models, and autonomous experiments. This perspective highlights how AI can accelerate the identification of solid electrolytes with fast ion transport, stable interfaces,
Eric Jianfeng Cheng, Min Hong, Zhiquan Zeng, Chuanyu Liu, Qian Wang, Melissa Jane Meadowcroft, Vlad Badilita, Carlos Miguel Costa, Senentxu Lanceros‐Méndez, Ying Li, Chenyao Ma, Weibo Gong, Surendra Kumar Martha, Aloysius Soon, Piao Ma, Di Zhang, Teguh Ariyanto, Sudaryanto, Hiroshi Kakinuma, Jie Zhao, Jiayu Peng, Pengfei Ou, Jun Lu, Shin‐ichi Orimo, Hao Li   +24 more
wiley   +1 more source

Fixness and structure of the 5 selected potential inhibitory compounds by virtual ligand screening based on the modeling structure of SlSCPx-2/AeSCPI-1 complex after MD optimization.

, 2014
Fixness and structure of the 5 selected potential inhibitory compounds by virtual ligand screening based on the modeling structure of SlSCPx-2/AeSCPI-1 complex after MD optimization.
Lili Zhang (120447), Hongwu He (509463), Jian Wan (422330), Sichun Zheng (321525), Rui Xu (158313), Qili Feng (321526), Ding Li (127896)   +6 more
core   +1 more source

Development of high performance structure and ligand based virtual screening techniques [PDF]

, 2010
Virtual Sreening (VS) is an in silico technique for drug discovery. An overview of VS methods is given and is seen to be approachable from two sides: structure based and ligand based.
Taylor, Paul, Walkinshaw, Malcolm, Shave, Steven R   +2 more
core   +1 more source

Reduced Graphene Oxide Enhances the Vascular Organization and Contractile Performance of Fibrin‐Gelatin‐Based Engineered Cardiac Tissue

Advanced Materials Interfaces, EarlyView.
Fibrin–gelatin hydrogels functionalized with reduced graphene oxide create a mechanically stable and bioactive 3D environment for engineered cardiac tissue. The composite matrix promotes endothelial lumen formation, enhances sarcomeric protein expression, and increases contractile performance of embedded cardiomyocytes.
Christoph Kuckelkorn, Marie Baiker, Yajuan Jiang, Ebru Aksoy, Kurt Pfannkuche, Horst Fischer   +5 more
wiley   +1 more source

Identification of mangiferin as a potential Glucokinase activator by structure-based virtual ligand screening

, 2017
The natural product mangiferin (compound 7) has been identified as a potential glucokinase activator by structure-based virtual ligand screening. It was proved by enzyme activation experiment and cell-based assays in vitro, with potency in micromolar ...
Zhimei Li, Qiuxia Min, Hua Li, Jiachun Chen, Weiguang Sun, Fei gao, Qian Zhang, Xinpei Cai, Luo-Sheng Wan   +8 more
core   +1 more source