Tag: simulations

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Interaction of ZnO Nanostructures with Proteins: In Vitro Fibrillation/Antifibrillation Studies and in Silico Molecular Docking Simulations

Newsemia
Giannousi, K; Geromichalos, G; Kakolyri, D; Mourdikoudis, S; Dendrinou-Samara, C; (2020) Interaction of ZnO Nanostructures with Proteins: In Vitro Fibrillation/Antifibrillation Studies and in Silico Molecular...
AI/ML

Predicting the impacts of mutations on protein-ligand binding affinity based on molecular dynamics simulations and machine learning methods.

Newsemia
Related Articles Predicting the impacts of mutations on protein-ligand binding affinity based on molecular dynamics simulations and machine learning methods. Comput Struct Biotechnol J. 2020;18:439-454...
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Implementation of contact angles in pseudopotential lattice Boltzmann simulations with curved boundaries

Newsemia
Li, Q; Yu, Y; Luo, KH; (2019) Implementation of contact angles in pseudopotential lattice Boltzmann simulations with curved boundaries. Physical Review E , 100 (5)...
Latest News

Parameter inference and model comparison using theoretical predictions from noisy simulations

Newsemia
Jeffrey, N; Abdalla, FB; (2019) Parameter inference and model comparison using theoretical predictions from noisy simulations. Monthly Notices of the Royal Astronomical Society , 490...
Latest News

Numerical simulations for optimizing the liquid water transport in the gas diffusion layer and gas channels of a PEMFC

Newsemia
Yang, J; Ma, X; Lei, T; Luo, KH; Shuai, S; (2019) Numerical simulations for optimizing the liquid water transport in the gas diffusion layer and...
AI/ML

How to design and control robots with stretchy, flexible bodies

Newsemia
MIT researchers have invented a way to efficiently optimize the control and design of soft robots for target tasks, which has traditionally been a monumental...
AI/ML

Kinetics of Ligand-Protein Dissociation from All-Atom Simulations: Are We There Yet?

Newsemia
Related Articles Kinetics of Ligand-Protein Dissociation from All-Atom Simulations: Are We There Yet? Biochemistry. 2019 01 22;58(3):156-165 Authors: Ribeiro JML, Tsai ST, Pramanik D, Wang...
Pharma / Biotech

In silico probing exercises, bioactive-conformational and dynamic simulations strategies for designing and promoting selective therapeutics against Helicobacter pylori strains.

Newsemia
In silico probing exercises, bioactive-conformational and dynamic simulations strategies for designing and promoting selective therapeutics against Helicobacter pylori strains. J Mol Graph Model. 2019 Jul...
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Structure and Dynamics of the EGF Receptor as Revealed by Experiments and Simulations and Its Relevance to Non-Small Cell Lung Cancer

Newsemia
Martin-Fernandez, ML; Clarke, DT; Roberts, SK; Zanetti-Domingues, LC; Gervasio, FL; (2019) Structure and Dynamics of the EGF Receptor as Revealed by Experiments and Simulations and...
Biology

Simulations reveal challenges to artificial community selection and possible strategies for success

Newsemia
by Li Xie, Alex E. Yuan, Wenying Shou Multispecies microbial communities often display “community functions” arising from interactions of member species. Interactions are often difficult...

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