Results 231 to 240 of about 236,648 (327)

Impact of TAVR on coronary artery hemodynamics using clinical measurements and image-based patient-specific in silico modeling. [PDF]

Sci Rep, 2023
Garber L, Khodaei S, Maftoon N, Keshavarz-Motamed Z.   +3 more
europepmc   +1 more source

Structure‐Based Development of Ultra‐Broad‐Spectrum 3C‐Like Protease Inhibitors

Advanced Science, EarlyView.
This study provides an in‐depth analysis of the substrate binding pocket of 3CLpros across all coronavirus species using bioinformatics and structural insights, revealing the critical impact of S2/S4 subsite diversity on the broad‐spectrum activity of approved therapeutics.
Haixia Su, Tianqing Nie, Guofeng Chen, Muya Xiong, Yumin Zhang, Guoqing Wu, Mengyuan You, Hang Xie, Jian He, Yanchao Xiong, Hangchen Hu, Wenfeng Zhao, Minjun Li, Gengfu Xiao, Leike Zhang, Yechun Xu   +15 more
wiley   +1 more source

Multifunctional ZnO Nanoparticles Synthesized Using <i>Spirodela polyrhiza</i> Extract: Characterization, Photocatalytic Activity, Antimicrobial Assessment, and In Silico Modeling. [PDF]

Bioinorg Chem Appl
Khan AA, Yadav A, Bansod S, Khan AU, Jangid NK, Alam M.   +5 more
europepmc   +1 more source

Computer-Aided (In Silico) Modeling of Cytochrome P450-Mediated Food-Drug Interactions (FDI). [PDF]

Int J Mol Sci, 2022
Guttman Y, Kerem Z.
europepmc   +1 more source

A Self‐Organized Liquid Reaction Container for Cellular Memory

Advanced Science, EarlyView.
How cells restore epigenetic information lost during replication is not known. This work proposes a mechanism based on the formation of biomolecular condensates. These condensates are induced by the chromosome itself and serve as reaction vessels for reconstructing missing epigenetic markers.
Sukanta Mukherjee, Enrico Skoruppa, Holger Merlitz, Jens‐Uwe Sommer, Helmut Schiessel   +4 more
wiley   +1 more source

Discovering the Anti-Inflammatory Potential of Compounds Isolated from the Aerial Parts of <i>Gelasia tomentosa</i> (L.) Zaika, Sukhor. & N.Kilian (Syn. <i>Scorzonera tomentosa</i>), Through In Vitro Techniques and Advanced In Silico Modeling Approaches. [PDF]

Molecules
Bahadır-Acıkara Ö, Akcan B, Yılmaz-Sarıaltın S, Zidorn C.   +3 more
europepmc   +1 more source

Design of Single‐Atom Catalysts Anchored in N‐Doped Biphenylene Using Symbolic Regression for Electrocatalytic Nitrate Reduction to Ammonia

Advanced Science, EarlyView.
A high‐throughput in silico calculations for NO3RR based on transition metal doped and nitrogen decorated biphenylene network are performed. A symbolic regression is designed to capture the hidden descriptors of NO3RR for hyper dimensional system entailing large geometric variability.
Zheng Shu, Zhangsheng Shi, Huaxian Jia, Huifang Xu, Zian Xu, Zhongheng Li, Man‐Fai Ng, Teck Leong Tan, Fuqiang Huang, Yongqing Cai   +9 more
wiley   +1 more source

Generating synthetic signaling networks for in silico modeling studies. [PDF]

J Theor Biol
Xu J, Wiley HS, Sauro HM.
europepmc   +1 more source

Dipiperazine‐Phenyl Derivatives Based on Convergent Molecular Platforms Can Reverse Multidrug Resistance in Gram‐Negative Bacteria by Inhibiting Efflux and Permeabilizing Cell Membranes

Advanced Science, EarlyView.
By integrating a convergent molecular platform strategy, this study designed a novel dual‐target C5 to combat multidrug‐resistant Gram‐negative bacteria. C5 synergistically enhances antibiotic efficacy by inhibiting efflux pumps and increasing bacterial membrane permeability.
Jiale Dong, Ting Guo, Yi Huang, Yangchun Ma, Weijin Chen, Jie Xue, Jun Jiang, Enhui Dong, Yue Kong, Hang Ding, Wenlong Zhang, Shutao Ma   +11 more
wiley   +1 more source

Fully coupled hybrid in-silico modeling of atherosclerosis: A multi-scale framework integrating CFD, transport phenomena and agent-based modeling. [PDF]

Front Bioeng Biotechnol
Caballero R, Martínez MÁ, Peña E.
europepmc   +1 more source