Computational investigation of a switchable emulsion stabilized by the mixture of a surfactant and tertiary amine

Molecular dynamics simulations were performed to investigate the CO2-responsiveness of an oil-in-water (O/W) emulsion stabilized by sodium oleate (NaOA) with a tertiary amine additive, named pentamethyl diethylenetriamine (PMA).

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Computational investigation of the HIV-1 Rev multimerization using molecular dynamics simulations and binding free energy calculations

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.24057 ◽

2012 ◽

Vol 80 (6) ◽

pp. 1633-1646 ◽

Cited By ~ 6

Author(s):

Tom Venken ◽

Dirk Daelemans ◽

Marc De Maeyer ◽

Arnout Voet

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulations ◽

Binding Free Energy ◽

Free Energy Calculations ◽

Computational Investigation ◽

Energy Calculations ◽

Binding Free Energy Calculations ◽

Dynamics Simulations ◽

Hiv 1

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Computational investigation of imidazopyridine analogs as protein kinase B (Akt1) allosteric inhibitors by using 3D-QSAR, molecular docking and molecular dynamics simulations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2019.1705185 ◽

2019 ◽

Vol 39 (1) ◽

pp. 63-78 ◽

Cited By ~ 4

Author(s):

Xi Gu ◽

Ying Wang ◽

Mingxing Wang ◽

Jian Wang ◽

Ning Li

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Protein Kinase ◽

Molecular Dynamics Simulations ◽

Protein Kinase B ◽

3D Qsar ◽

Computational Investigation ◽

Allosteric Inhibitors ◽

Dynamics Simulations

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Computational investigation of the binding mode of bis(hydroxylphenyl)arenes in 17β-HSD1: molecular dynamics simulations, MM-PBSA free energy calculations, and molecular electrostatic potential maps

Journal of Computer-Aided Molecular Design ◽

10.1007/s10822-011-9464-7 ◽

2011 ◽

Vol 25 (9) ◽

pp. 795-811 ◽

Cited By ~ 14

Author(s):

Matthias Negri ◽

Maurizio Recanatini ◽

Rolf W. Hartmann

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulations ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Binding Mode ◽

Free Energy Calculations ◽

Computational Investigation ◽

Dynamics Simulations ◽

Molecular Electrostatic Potential Maps

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Computational study of the DPAP molecular rotor in various environments: from force field development to molecular dynamics simulations and spectroscopic calculations

Physical Chemistry Chemical Physics ◽

10.1039/c7cp04688j ◽

2017 ◽

Vol 19 (45) ◽

pp. 30590-30602 ◽

Cited By ~ 11

Author(s):

Marina Macchiagodena ◽

Gianluca Del Frate ◽

Giuseppe Brancato ◽

Balasubramanian Chandramouli ◽

Giordano Mancini ◽

...

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Computational Study ◽

Molecular Rotor ◽

Computational Investigation ◽

Field Development ◽

Force Field Development ◽

Dynamics Simulations

A computational investigation of DPAP fluorescent molecular rotor in various chemical environments is presented.

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Computational investigation of 4,5-diphenyl-1H-pyrrole-3-carboxylic acid derivatives as B-cell lymphoma-extra large (Bcl-xL) inhibitors by using 3D-QSAR, molecular docking, and molecular dynamics simulations

Structural Chemistry ◽

10.1007/s11224-020-01631-8 ◽

2020 ◽

Author(s):

Heng Zhang ◽

Xi Gu ◽

Churen Meng ◽

Di Zhou ◽

Gang Chen ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Carboxylic Acid ◽

B Cell ◽

Molecular Dynamics Simulations ◽

Cell Lymphoma ◽

B Cell Lymphoma ◽

3D Qsar ◽

Computational Investigation ◽

Dynamics Simulations

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Computational investigation of dioxin-like compounds as human sex hormone-binding globulin inhibitors: DFT calculations, docking study and molecular dynamics simulations

Computational Toxicology ◽

10.1016/j.comtox.2021.100198 ◽

2021 ◽

pp. 100198

Author(s):

Nikita Tiwari ◽

Ashutosh Kumar ◽

Anjali Pandey ◽

Anil Mishra

Keyword(s):

Molecular Dynamics ◽

Dft Calculations ◽

Molecular Dynamics Simulations ◽

Docking Study ◽

Sex Hormone ◽

Sex Hormone Binding Globulin ◽

Hormone Binding ◽

Computational Investigation ◽

Dynamics Simulations

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Computational investigation of adenosine 5′-(α,β-methylene)-diphosphate (AMPCP) derivatives as ecto-5′-nucleotidase (CD73) inhibitors by using 3D-QSAR, molecular docking, and molecular dynamics simulations

Structural Chemistry ◽

10.1007/s11224-021-01863-2 ◽

2022 ◽

Author(s):

Jiatong Wen ◽

Heng Zhang ◽

Churen Meng ◽

Di Zhou ◽

Gang Chen ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulations ◽

3D Qsar ◽

Computational Investigation ◽

Dynamics Simulations

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The origin of the cooperativity in the streptavidin-biotin system: A computational investigation through molecular dynamics simulations

Scientific Reports ◽

10.1038/srep27190 ◽

2016 ◽

Vol 6 (1) ◽

Cited By ~ 14

Author(s):

Fengjiao Liu ◽

John Z. H. Zhang ◽

Ye Mei

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Computational Investigation ◽

System A ◽

Dynamics Simulations

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Understanding membrane fouling by oil-in-water emulsion via experiments and molecular dynamics simulations

Journal of Membrane Science ◽

10.1016/j.memsci.2018.08.067 ◽

2018 ◽

Vol 566 ◽

pp. 140-150 ◽

Cited By ~ 15

Author(s):

Melike Begum Tanis-Kanbur ◽

Sadiye Velioğlu ◽

Henry J. Tanudjaja ◽

Xiao Hu ◽

Jia Wei Chew

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Membrane Fouling ◽

Water Emulsion ◽

Oil In Water ◽

Dynamics Simulations ◽

Oil In Water Emulsion

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Computational investigation of unsaturated ketone derivatives as MAO-B inhibitors by using QSAR, ADME/Tox, molecular docking and molecular dynamics simulations

TURKISH JOURNAL OF CHEMISTRY ◽

10.3906/kim-2107-63 ◽

2021 ◽

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulations ◽

Unsaturated Ketone ◽

Computational Investigation ◽

Mao B ◽

Dynamics Simulations

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