Molecular Dynamics Simulations of the pH-Dependent Adsorption of Doxorubicin on Carbon Quantum Dots

2020 ◽  
Vol 18 (1) ◽  
pp. 257-266
Author(s):  
Pawel Wolski
Keyword(s):  
Molecular Dynamics ◽  
Quantum Dots ◽  
Molecular Dynamics Simulations ◽  
Carbon Quantum Dots ◽  
Ph Dependent ◽  
Dynamics Simulations

scholarly journals All Atom Molecular Dynamics Simulations of pH Dependent Surfactants

2013 ◽  
Vol 104 (2) ◽  
pp. 664a
Author(s):  
Brian Morrow ◽  
Peter H. Koenig ◽  
David Eike ◽  
Jana K. Shen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Ph Dependent ◽  
Dynamics Simulations

Boundary-Induced Vibrational Spectra Broadening in Nanostructures

2007 ◽  
Author(s):  
Xiulin Ruan ◽  
Hua Bao ◽  
Massoud Kaviany
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Quantum Dots ◽  
Molecular Dynamics Simulations ◽  
Vibrational Spectra ◽  
Lattice Dynamics ◽  
Host Material ◽  
High Frequencies ◽  
Dynamics Simulations ◽  
Spring Constants

Vibrational spectra are calculated and analyzed for nanostructures (including thin films, nanowires, and quantum dots) of yttria, an important laser host material. Lattice dynamics results show that vibrational spectra of nanocrystals are distinct from that of the bulk crystal, in the extended tails at low and high frequencies. This broadening of vibrational spectra is found to be resulted from the broadening of atomic spring constants at both surface and interior, especially at the surface. Molecular dynamics simulations are employed to further decompose the contributions of the surface and internal atoms, respectively. The results show explicitly that the surface spectra have evident tails and the interior spectra have moderate tails, confirming the results of lattice dynamics calculations.

scholarly journals PSI relieves the pressure of membrane fusion

2020 ◽  
Vol 295 (43) ◽  
pp. 14563-14564
Author(s):  
John C. Hackett
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Membrane Fusion ◽  
Membrane Association ◽  
New Directions ◽  
Plant Proteases ◽  
Ph Dependent ◽  
Dynamics Simulations

Some plant proteases contain a latent sequence known as the plant-specific insert (PSI) that, upon release from the full protease sequence, initiates membrane fusion to defend from pathogens. However, the mechanism by which it exerts its effects has been unclear. Zhao et al. report an elegant integration of biophysical experiments and molecular dynamics simulations to reveal events leading up to PSI-mediated membrane fusion. Their results demonstrate a pH-dependent monomer-to-dimer transition, clear evidence of membrane association, and probable structures of prefusion intermediates. These data expand our understanding of the elusive PSIs and may provide new directions for antimicrobial development.

pH-Dependent aggregation and pH-independent cell membrane adhesion of monolayer-protected mixed charged gold nanoparticles

Nanoscale ◽  
2019 ◽  
Vol 11 (15) ◽  
pp. 7371-7385 ◽  
Author(s):  
Zhiqiang Shen ◽  
William Baker ◽  
Huilin Ye ◽  
Ying Li
Keyword(s):  
Molecular Dynamics ◽  
Gold Nanoparticles ◽  
Cell Membrane ◽  
Molecular Dynamics Simulations ◽  
Lipid Bilayers ◽  
Coarse Grained ◽  
Ph Responsive ◽  
Ph Dependent ◽  
Membrane Adhesion ◽  
Dynamics Simulations

We systematically study the aggregation of pH-responsive AuNPs and their interactions with model lipid bilayers by using Martini coarse-grained molecular dynamics simulations.

Sign in / Sign up

Export Citation Format

Share Document