Results 1 to 10 of about 9,130,676 (246)
Molecules, 2022 Proper balance between protein-protein and protein-water interactions is vital for atomistic molecular dynamics (MD) simulations of globular proteins as well as intrinsically disordered proteins (IDPs).
Daiki Matsubara +4 more
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Engineering of Ocriplasmin Variants by Bioinformatics Methods for the Reduction of Proteolytic and Autolytic Activities [PDF]
Iranian Journal of Medical Sciences, 2021 Background: Ocriplasmin has been developed for the induction of posterior vitreous detachment in patients with vitreomacular adhesion. At physiological pH, ocriplasmin is susceptible to autolytic and proteolytic degradation, limiting its activity ...
Roghayyeh Baghban +7 more
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Reduced efficacy of a Src kinase inhibitor in crowded protein solution
Nature Communications, 2021 The intracellular compartment is a crowded environment. Here, the authors use molecular dynamics (MD) simulations to assess inhibitor binding to c-Src kinase and show how ligand binding pathways differ in crowded and dilute protein solutions ...
Kento Kasahara +10 more
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Atomistic Models and Molecular Dynamics [PDF]
, 2007 Here we show how atomistic computer simulation can help experiment unravel the rich structuralcomplexity of oxide nanomaterials and, ultimately, aid the fabrication of nanomaterials withimproved, tuneable or indeed new properties.
Sayle, Thi X. T., Sayle, Dean C.
core +5 more sources
The Novel Mechanism of Vibration Effect on Head Loss—Experiment, Simulation and Theory Analysis
Applied Sciences, 2022 As is known to us all, head loss affects the water transmission process, especially under the vibration condition. However, the detailed mechanism of the vibration effect on head loss was unclear, and most studies only focused on the pipeline property ...
Liu Yang, Haijun Wang
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Molecular Dynamics Simulation in Arbitrary Geometries for Nanoscale Fluid Mechanics [PDF]
, 2008 Simulations of nanoscale systems where fluid mechanics plays an important role are required to help design and understand nano-devices and biological systems.
Macpherson, Graham Bruce
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Molecular Simulation Approaches to the Study of Thermotropic and Lyotropic Liquid Crystals
Crystals, 2022 Over the last decade, the availability of computer time, together with new algorithms capable of exploiting parallel computer architectures, has opened up many possibilities in molecularly modelling liquid crystalline systems.
Mark R. Wilson +6 more
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Molecular dynamics simulation of an entire cell
Frontiers in Chemistry, 2023 The ultimate microscope, directed at a cell, would reveal the dynamics of all the cell’s components with atomic resolution. In contrast to their real-world counterparts, computational microscopes are currently on the brink of meeting this challenge.
Jan A. Stevens +8 more
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Biophysics and Physicobiology, 2021 Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), which causes the coronavirus disease 2019 (COVID-19), spread rapidly around the globe. The main protease encoded by SARS-CoV-2 is essential for processing of the polyproteins translated from ...
Daisuke Kuroda, Kouhei Tsumoto
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Molecular modelling of meso- and nanoscale dynamics [PDF]
, 2008 Molecular modelling of meso- and nanoscale dynamics is concerned with length and time scales that are in the transition zone from molecular to continuum models.
Kalweit, Marco
core +4 more sources