Results 21 to 30 of about 291,774 (264)
Quantitative evaluation of the surface stability and morphological changes of Cu2O particles
Heliyon, 2019 Cu2O low-index surfaces periodic models have been simulated based on density functional theory. The calculated surfaces energies allowed estimating the morphology by means of the Wulff theorem as well as the investigation of possible paths of ...
Mateus M. Ferrer +5 more
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Life, 2021 Integrative modeling of macromolecular assemblies requires stochastic sampling, for example, via MCMC (Markov Chain Monte Carlo), since exhaustively enumerating all structural degrees of freedom is infeasible.
Satwik Pasani, Shruthi Viswanath
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Frontiers in Physiology, 2018 IKr is the rapidly activating component of the delayed rectifier potassium current, the ion current largely responsible for the repolarization of the cardiac action potential.
Laura L. Perissinotti +7 more
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Molecular latent space simulators
Chemical Science, 2020 Latent space simulators learn kinetic models for atomistic simulations and generate novel trajectories at six orders of magnitude lower cost.
Hythem Sidky +2 more
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Frontiers in Physics, 2023 Purpose: The aim of the study was to propose a theory based on topology and geometry of diffusion channels in tissue to contribute to the mechanistic understanding of normal tissue sparing at ultra-high dose rates (UHDRs) and explore an interplay between
Ramin Abolfath +9 more
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Molecules, 2020 Biology is dominated by polyanions (cell membranes, nucleic acids, and polysaccharides just to name a few), and achieving selective recognition between biological polyanions and synthetic systems currently constitutes a major challenge in many biomedical
Domenico Marson +4 more
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Biomolecules, 2021 Humira is a monoclonal antibody that binds to TNF alpha, inactivates TNF alpha receptors, and inhibits inflammation. Neonatal Fc receptors can mediate the transcytosis of Humira–TNF alpha complex structures and process them toward degradation pathways ...
Shih-Ting Hong +4 more
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Computational Studies on the Inhibitor Selectivity of Human JAMM Deubiquitinylases Rpn11 and CSN5
Frontiers in Chemistry, 2018 Deubiquitinylases (DUBs) are highly specialized enzymes which are responsible for removal of covalently attached ubiquitin(s) from the targeted proteins. DUBs play an important role in maintaining the protein homeodynamics. Recently, DUBs have emerged as
Vikash Kumar +3 more
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Molecules, 2022 The emergence of immune-evading variants of SARS-CoV-2 further aggravated the ongoing pandemic. Despite the deployments of various vaccines, the acquired mutations are capable of escaping both natural and vaccine-induced immune responses.
Lisha Guo +8 more
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Molecular simulations of supercapacitors
, 2023 Supercapacitors are energy storage devices with the ability to deliver and store energy at a fast rate. Therefore, they are mainly utilised in applications where a fast response time is required, e.g. regenerative braking systems of vehicles and for balancing the supply and demand of intermittent renewable energy.
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