A Complete Thermodynamic Characterization of Electrostatic and Hydrophobic Associations in the Temperature Range 0 to 100 °C from Explicit-Solvent Molecular Dynamics Simulations

2010 ◽  
Vol 6 (4) ◽  
pp. 1293-1306 ◽  
Author(s):  
Shun Zhu ◽  
Adrian H. Elcock
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermodynamic Characterization ◽  
Temperature Range ◽  
Explicit Solvent ◽  
Dynamics Simulations

scholarly journals Structural Characterization of FeO–SiO2–V2O3 Slags Using Molecular Dynamics Simulations and FT-IR Spectroscopy

2016 ◽  
Vol 56 (5) ◽  
pp. 828-834 ◽  
Author(s):  
Zhen Zhang ◽  
Bing Xie ◽  
Wang Zhou ◽  
Jiang Diao ◽  
Hong-Yi Li
Keyword(s):  
Molecular Dynamics ◽  
Ir Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Structural Characterization ◽  
Ft Ir ◽  
Dynamics Simulations ◽  
Ft Ir Spectroscopy

scholarly journals Characterization of amorphous Si generated through classical molecular dynamics simulations

2017 ◽  
Author(s):  
Ivan Santos ◽  
Pedro Lopez ◽  
Maria Aboy ◽  
Luis A. Marques ◽  
Lourdes Pelaz
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Classical Molecular Dynamics ◽  
Amorphous Si ◽  
Dynamics Simulations

Atomic scale characterization of interfacial water near an oxide surface using molecular dynamics simulations

2012 ◽  
Vol 14 (44) ◽  
pp. 15593 ◽  
Author(s):  
Sanket A. Deshmukh ◽  
Subramanian K. R. S. Sankaranarayanan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Atomic Scale ◽  
Oxide Surface ◽  
Interfacial Water ◽  
Scale Characterization ◽  
Dynamics Simulations

scholarly journals Characterization of a Catalytic Ligand Bridging Metal Ions in Phosphodiesterases 4 and 5 by Molecular Dynamics Simulations and Hybrid Quantum Mechanical/Molecular Mechanical Calculations

2006 ◽  
Vol 91 (5) ◽  
pp. 1858-1867 ◽  
Author(s):  
Ying Xiong ◽  
Hai-Ting Lu ◽  
Yongjian Li ◽  
Guang-Fu Yang ◽  
Chang-Guo Zhan
Keyword(s):  
Molecular Dynamics ◽  
Metal Ions ◽  
Molecular Dynamics Simulations ◽  
Quantum Mechanical ◽  
Dynamics Simulations

Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations

2020 ◽  
Vol 22 (15) ◽  
pp. 8021-8034
Author(s):  
Daniel Sadowsky ◽  
J. Samuel Arey
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Free Energies ◽  
Explicit Solvent ◽  
Dynamics Simulations ◽  
Ionic Solutes

A method based on molecular dynamics simulations which employ two distinct levels of theory is proposed and tested for the prediction of Gibbs free energies of solvation for non-ionic solutes in water.

Characterization of a Novel Glutelin Subunit OsGluBX by the Experimental Approach and Molecular Dynamics Simulations

2013 ◽  
Vol 169 (5) ◽  
pp. 1482-1496 ◽  
Author(s):  
Ying He ◽  
Yubo Zhang ◽  
Shuzhen Wang ◽  
Hanlai Zeng ◽  
Yi Ding
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Experimental Approach ◽  
Dynamics Simulations
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