Results 151 to 160 of about 141,530 (234)

Machine Learning approach for Drug-Target affinity prediction in Computer Aided Drug Design

, 2023
Dani NJ, Deshmukh NK, Kadam PA, Nayak SK.   +3 more
europepmc   +1 more source

Optimization of the Production of Rubber Compounds Using Mathematical Models

Advanced Engineering Materials, EarlyView.
Rubber compounds were mixed in a batch internal mixer, and symbolic regression was used to derive mathematical models linking recipe and process parameters to ram path, torque, and mixing quality (incorporation, dispersion, distribution). Subsequent optimization with evolutionary algorithms identified operating conditions that reduce specific energy ...
Anke Bardehle, Andreas Limper, Ulrich Giese, Carlos Lucke, Mario Beiner, Christoph Gögelein, Lisa Leuchtenberger‐Engel, Christian Hopmann   +7 more
wiley   +1 more source

Small Molecule Compound DHPA Screened by Computer-Aided Drug Design and Molecular Dynamics Simulation Inhibits Neuroblastoma Cell Proliferation by Targeting TrkB. [PDF]

ACS Omega
Liu T, Yin H, Hu Q, Dong X, Xin B, Wu Y, Hu X, Yan W, Li Z.   +8 more
europepmc   +1 more source

Encyclopedia of 2D β′‐In2Se3 Growth Using Chemical Vapor Deposition: The Effects of Synthesis Parameters Onto Material Quality

Advanced Engineering Materials, EarlyView.
A distinct semi‐confined inner‐tube chemical vapor deposition geometry enables reproducible, large‐area growth of phase‐pure 2D β′‐In2Se3 from InI + Se precursors. Engineering local vapor transport and optimizing precursor delivery and temperature–time conditions yield uniform continuous films.
Dasun P. W. Guruge, P. Sanju S. Panawala, Joseph F. S. Fernando, Zhenhuan Chen, Chao Zhang, Dong‐Chen Qi, Liangzhi Kou, Konstantin L. Firestein, Dmitri V. Golberg   +8 more
wiley   +1 more source

Designing Polymer Nanocomposites for X‐Ray Shielding: Mechanisms, Architectures, and Scalable Processing

Advanced Engineering Materials, EarlyView.
This review highlights advances in lightweight, lead‐free polymer nanocomposites for diagnostic X‐ray shielding. By linking filler chemistry, dispersion, architecture, and photon interaction mechanisms, it establishes structure–performance relationships guiding material design.
Aklilu G. Messele, Hossein Ipakchi, Tizazu H. Mekonnen   +2 more
wiley   +1 more source

Lysine-Specific Demethylase 1 Inhibitors: A Comprehensive Review Utilizing Computer-Aided Drug Design Technologies. [PDF]

Molecules
Han D, Lu J, Fan B, Lu W, Xue Y, Wang M, Liu T, Cui S, Gao Q, Duan Y, Xu Y.   +10 more
europepmc   +1 more source

Computer aided drug design

Journal of Physics: Conference Series, 2017
openaire   +1 more source

Biomass Native Structure Into Functional Carbon‐Based Catalysts for Fenton‐Like Reactions

Advanced Functional Materials, EarlyView.
This study indicates that eight biomasses with 2D flaky and 1D acicular structures influence surface O types, morphology, defects, N doping, sp2 C, and Co nanoparticles loading in three series of carbon, N‐doped carbon, and cobalt/graphitic carbon. This work identifies how these structural factors impact catalytic pathways, enhancing selective electron
Wenjie Tian, Jingkai Lin, Zhihao Tian, Selusiwe Ncube, Huayang Zhang, Emiliano Cortés, Hongqi Sun, Shaobin Wang   +7 more
wiley   +1 more source

Targeting Leishmania infantum Mannosyl-oligosaccharide glucosidase with natural products: potential pH-dependent inhibition explored through computer-aided drug design. [PDF]

Front Pharmacol
Goyzueta-Mamani LD, Barazorda-Ccahuana HL, Candia-Puma MA, Galdino AS, Machado-de-Avila RA, Giunchetti RC, Medina-Franco JL, Florin-Christensen M, Ferraz Coelho EA, Chávez-Fumagalli MA.   +9 more
europepmc   +1 more source

DNA‐Templated 2D Heterostructures as Phototriggered Dynamic Nanohybrids: From Releasing Molecular Loads to Controlling Enzyme Biocatalytic Function

Advanced Functional Materials, EarlyView.
DNA strands are employed both as dynamic linkers and nanoscale templates for the integration of Ag2S nanoparticles on MoS2, which in turn imparted photothermal responsiveness; this feature permits the selective cargo (fluorophore, quantum dots or an enzyme) release from the MoS2 surface in response to local heat induced by light irradiation.
Kai Chen, Haosen Miao, Weiying Hong, Matteo Palma   +3 more
wiley   +1 more source