ReaxFF molecular dynamics simulations on the structure and dynamics of electrolyte water systems at ambient temperature

Water Systems ◽

Structure And Dynamics ◽

Faculty Opinions recommendation of Molecular dynamics simulations of the native and partially folded states of ubiquitin: influence of methanol cosolvent, pH, and temperature on the protein structure and dynamics.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.1088149.542736 ◽

2007 ◽

Author(s):

Bernard Montgomery Pettitt

Keyword(s):

Molecular Dynamics ◽

Protein Structure ◽

Structure And Dynamics ◽

Dynamics Simulations ◽

Partially Folded States ◽

Protein Structure And Dynamics

Structure and Dynamics of Multiple Cationic Vectors−siRNA Complexation by All-Atomic Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp911913c ◽

2010 ◽

Vol 114 (28) ◽

pp. 9231-9237 ◽

Cited By ~ 37

Author(s):

Defang Ouyang ◽

Hong Zhang ◽

Harendra S. Parekh ◽

Sean C. Smith

Keyword(s):

Molecular Dynamics ◽

Structure And Dynamics ◽

Structure and Dynamics of a Protein–Surfactant Assembly Studied by Ion-Mobility Mass Spectrometry and Molecular Dynamics Simulations

Analytical Chemistry ◽

10.1021/acs.analchem.5b02172 ◽

2015 ◽

Vol 87 (17) ◽

pp. 8970-8976 ◽

Cited By ~ 8

Author(s):

Antoni J. Borysik

Keyword(s):

Mass Spectrometry ◽

Molecular Dynamics ◽

Ion Mobility ◽

Ion Mobility Mass Spectrometry ◽

Structure And Dynamics ◽

Structure and dynamics of B2O3 melts and glasses: From ab initio to classical molecular dynamics simulations

Computational Materials Science ◽

10.1016/j.commatsci.2018.12.001 ◽

2019 ◽

Vol 159 ◽

pp. 73-85 ◽

Cited By ~ 6

Author(s):

C. Scherer ◽

F. Schmid ◽

M. Letz ◽

J. Horbach

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Structure And Dynamics ◽

Classical Molecular Dynamics ◽

Structure and dynamics of chloride ion pumping rhodopsin revealed by time-resolved SFX and atomic molecular dynamics simulations

Acta Crystallographica Section A Foundations and Advances ◽

10.1107/s0108767319096363 ◽

2019 ◽

Vol 75 (a1) ◽

pp. a373-a373

Author(s):

Haiguang Liu ◽

Ji-Hye Yun ◽

Xuanxuan Li ◽

Jae-Hyun Park ◽

Zeyu Jin ◽

...

Keyword(s):

Molecular Dynamics ◽

Chloride Ion ◽

Time Resolved ◽

Structure And Dynamics ◽

Dynamics Simulations ◽

Ion Pumping

Membrane potential and dynamics in a ternary lipid mixture: insights from molecular dynamics simulations

Physical Chemistry Chemical Physics ◽

10.1039/c8cp01629a ◽

2018 ◽

Vol 20 (23) ◽

pp. 15841-15851 ◽

Cited By ~ 1

Author(s):

Xubo Lin ◽

Vinay Nair ◽

Yong Zhou ◽

Alemayehu A. Gorfe

Keyword(s):

Molecular Dynamics ◽

Membrane Potential ◽

Transmembrane Potential ◽

Lipid Mixture ◽

Structure And Dynamics ◽

Head Groups ◽

Acyl Chains ◽

Transmembrane potential modulates the structure and dynamics of lipid head-groups and acyl chains.

Structure and dynamics of gold nanoparticles decorated with chitosan–gentamicin conjugates: ReaxFF molecular dynamics simulations to disclose drug delivery

Physical Chemistry Chemical Physics ◽

10.1039/c9cp02357g ◽

2019 ◽

Vol 21 (24) ◽

pp. 13099-13108 ◽

Cited By ~ 12

Author(s):

Susanna Monti ◽

Jiya Jose ◽

Athira Sahajan ◽

Nandakumar Kalarikkal ◽

Sabu Thomas

Keyword(s):

Drug Delivery ◽

Molecular Dynamics ◽

Gold Nanoparticles ◽

Atomic Scale ◽

Functionalized Gold Nanoparticles ◽

Structure And Dynamics ◽

Antibiotic Drug ◽

Functionalized gold nanoparticles for antibiotic drug delivery: from the nanoscale to the atomic scale.

Structure and Dynamics of Water at the Water–Air Interface Using First-Principles Molecular Dynamics Simulations. II. NonLocal vs Empirical van der Waals Corrections

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00253 ◽

2019 ◽

Vol 15 (6) ◽

pp. 3836-3843 ◽

Cited By ~ 3

Author(s):

Mayank Dodia ◽

Tatsuhiko Ohto ◽

Sho Imoto ◽

Yuki Nagata

Keyword(s):

Molecular Dynamics ◽

First Principles Molecular Dynamics

First Principles ◽

Van Der Waals ◽

Structure And Dynamics ◽

Air Interface ◽

Dynamics Simulations ◽

Microscopic Structure and Dynamics of Molecular Liquids and Electrolyte Solutions Confined by Carbon Nanotubes: Molecular Dynamics Simulations

Carbon Nanotubes - Synthesis, Characterization, Applications ◽

10.5772/20943 ◽

2011 ◽

Author(s):

Oleg N. ◽

Vitaly V. ◽

Oleg V.

Keyword(s):

Carbon Nanotubes ◽

Molecular Dynamics ◽

Electrolyte Solutions ◽

Microscopic Structure ◽

Molecular Liquids ◽

Structure And Dynamics ◽

The pore solution of cement-based materials: structure and dynamics of water and ions from molecular simulations

Physical Chemistry Chemical Physics ◽

10.1039/c9cp01577a ◽

2019 ◽

Vol 21 (21) ◽

pp. 11111-11121 ◽

Cited By ~ 7

Author(s):

Tulio Honorio ◽

Farid Benboudjema ◽

Thierry Bore ◽

Mehdi Ferhat ◽

Eric Vourc'h

Keyword(s):

Molecular Dynamics ◽

Pore Solution ◽

Molecular Simulations ◽

Structure And Dynamics ◽

Cement Based Materials ◽

The structure and dynamics of water and ions present in pore solutions are studied using molecular dynamics simulations.