Calculated and Experimental NMR Chemical Shifts ofp-Menthane-3,9-diols. A Combination of Molecular Dynamics and Quantum Mechanics to Determine the Structure and the Solvent Effects

2001 ◽  
Vol 66 (11) ◽  
pp. 3775-3782 ◽  
Author(s):  
Jordi Casanovas ◽  
Adriana M. Namba ◽  
Salvador León ◽  
Gilberto L. B. Aquino ◽  
Gil Valdo José da Silva ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Solvent Effects ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts

ChemInform Abstract: Calculated and Experimental NMR Chemical Shifts of p-Menthane-3,9-diols. A Combination of Molecular Dynamics and Quantum Mechanics to Determine the Structure and the Solvent Effects.

ChemInform ◽  
2010 ◽  
Vol 32 (37) ◽  
pp. no-no
Author(s):  
Jordi Casanovas ◽  
Adriana M. Namba ◽  
Salvador Leon ◽  
Gilberto L. B. Aquino ◽  
Gil Valdo Jose da Silva ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Solvent Effects ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts

Solvation chemical shifts of perylenic antenna molecules from molecular dynamics simulations

2014 ◽  
Vol 16 (40) ◽  
pp. 22309-22320 ◽  
Author(s):  
Nergiz Özcan ◽  
Jiří Mareš ◽  
Dage Sundholm ◽  
Juha Vaara
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chemical Shifts ◽  
Solvation Model ◽  
Nmr Chemical Shifts ◽  
Dynamics Simulations ◽  
Distinct Features

Solvent-induced carbon-13 NMR chemical shifts of nine candidate antenna molecules were analysed using a dynamic solvation model, revealing the distinct features of perimeter and inside nuclear sites.

Thermal and solvent effects on57Fe NMR chemical shifts

2002 ◽  
Vol 4 (22) ◽  
pp. 5508-5514 ◽  
Author(s):  
Michael Bühl ◽  
Frank T. Mauschick
Keyword(s):  
Solvent Effects ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts

scholarly journals CryoEM Structure Refinement by Integrating NMR Chemical Shifts with Molecular Dynamics Simulations

2017 ◽  
Vol 121 (15) ◽  
pp. 3853-3863 ◽  
Author(s):  
Juan R. Perilla ◽  
Gongpu Zhao ◽  
Manman Lu ◽  
Jiying Ning ◽  
Guangjin Hou ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chemical Shifts ◽  
Structure Refinement ◽  
Nmr Chemical Shifts ◽  
Dynamics Simulations
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