simulations

Assessing the Extent of Structural and Dynamic Modulation of Membrane Lipids due to Pore Forming Toxins: Insights from Molecular Dynamics Simulations

Soft Matter, 2020, Accepted Manuscript
DOI: 10.1039/D0SM00086H, Paper
Vadhana Varadarajan, Rajat Desikan, Ganapathy Ayappa
Infections in many virulent bacterial strains are triggered by the release of pore forming toxins (PFTs), which form oligomeric transmembrane pore complexes on the target plasma membrane. The spatial extent...
The content of this RSS Feed (c) The Royal Society of Chemistry




simulations

Systematic approach for wettability prediction using molecular dynamics simulations

Soft Matter, 2020, 16,4299-4310
DOI: 10.1039/D0SM00197J, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Ahmed Jarray, Herman Wijshoff, Jurriaan A. Luiken, Wouter K. den Otter
An efficient approach for fast screening of liquids in terms of their wetting properties.
The content of this RSS Feed (c) The Royal Society of Chemistry




simulations

Simulations of Interpenetrating Networks Microgel Synthesis

Soft Matter, 2020, Accepted Manuscript
DOI: 10.1039/D0SM00287A, Paper
Vladimir Yurievich Rudyak, Elena Kozhunova, Alexander V. Chertovich
In this paper we implement the sequential template synthesis of the interpenetrating network (IPN) microgels in computer simulations and study the behavior of such particles. We explore the influence of...
The content of this RSS Feed (c) The Royal Society of Chemistry




simulations

[ASAP] Induced Polarization in Molecular Dynamics Simulations of the 5-HT<sub>3</sub> Receptor Channel

Journal of the American Chemical Society
DOI: 10.1021/jacs.0c02394




simulations

Postdoctoral Researcher in Theory of Superconducting Quantum Simulations: University of Oulu

£Attractive: University of Oulu
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simulations

PhD position in plasma+nuclear physics/numerical simulations at CNRS (France): CNRS

€Attractive: CNRS
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simulations

Simulations unveil Grignard reactions' complex mechanism

Detailed models highlight a key role for solvents




simulations

[ASAP] Variance of Atomic Coordinates as a Dynamical Metric to Distinguish Proteins and Protein–Protein Interactions in Molecular Dynamics Simulations

The Journal of Physical Chemistry B
DOI: 10.1021/acs.jpcb.0c01191




simulations

[ASAP] Dual Resolution Membrane Simulations Using Virtual Sites

The Journal of Physical Chemistry B
DOI: 10.1021/acs.jpcb.0c01842




simulations

[ASAP] Electron Paramagnetic Resonance Measurements of Four Nitroxide Probes in Supercooled Water Explained by Molecular Dynamics Simulations

The Journal of Physical Chemistry B
DOI: 10.1021/acs.jpcb.0c00684




simulations

[ASAP] Characterization of Long Linear and Branched Alkanes and Alcohols for Temperatures up to 573.15 K by Surface Light Scattering and Molecular Dynamics Simulations

The Journal of Physical Chemistry B
DOI: 10.1021/acs.jpcb.0c01740




simulations

Monte carlo simulations as a tool to optimize target detection by AUV/ROV laser line scanners




simulations

Simulations for thermodynamic analyses of transcritical carbon dioxide refrigeration cycle and reheat dehumidification air conditioning cycle




simulations

Molecular simulations of Pd based hydrogen sensing materials




simulations

Learning on complex simulations




simulations

Computer simulations of apomyoglobin folding




simulations

Numerical simulations of heat transfer processes in a dehumidifying wavy fin and a confined liquid jet impingement on various surfaces




simulations

Tensor network simulations of open quantum systems / Dainius Kilda.

St Andrews, 2020.




simulations

Hepatitis C drugs may help fight COVID-19, supercomputer simulations suggest