Solvation shell structure of cyclooctylpyranone in water solvent and its comparative structure, dynamics and dipole moment in HIV protease

2009 ◽  
Vol 11 (30) ◽  
pp. 6482 ◽  
Author(s):  
N. Arul Murugan ◽  
Prakash Chandra Jha ◽  
Hans Ågren
Keyword(s):  
Dipole Moment ◽  
Shell Structure ◽  
Solvation Shell ◽  
Hiv Protease ◽  
Structure Dynamics ◽  
Water Solvent ◽  
Comparative Structure

scholarly journals Integrating solvation shell structure in experimentally driven molecular dynamics using x-ray solution scattering data

2020 ◽  
Vol 152 (20) ◽  
pp. 204115 ◽  
Author(s):  
Darren J. Hsu ◽  
Denis Leshchev ◽  
Irina Kosheleva ◽  
Kevin L. Kohlstedt ◽  
Lin X. Chen
Keyword(s):  
Molecular Dynamics ◽  
Shell Structure ◽  
Solvation Shell ◽  
Scattering Data ◽  
X Ray

scholarly journals Computational and Spectral Means for Characterizing the Intermolecular Interactions in Solutions and for Estimating Excited State Dipole Moment of Solute

Symmetry ◽  
2020 ◽  
Vol 12 (8) ◽  
pp. 1299
Author(s):  
Dana Ortansa Dorohoi ◽  
Dorina Emilia Creanga ◽  
Dan Gheorghe Dimitriu ◽  
Ana Cezarina Morosanu ◽  
Antonina Gritco-Todirascu ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Excited State ◽  
Solvation Shell ◽  
Spectral Shift ◽  
Binary Solvents ◽  
Ternary Solutions ◽  
Chemical Computation ◽  
The Difference ◽  
Excited State Dipole Moment ◽  
Active Solvent

The results obtained both in quantum chemical computation and in solvatochromic study of pyridinium di-carbethoxy methylid (PCCM) are correlated in order to estimate the electric dipole moment in the excited state of this molecule. This estimation is made by a variational method in the hypothesis that the molecular polarizability does not change in time of the absorption process. Ternary solutions of PCCM in protic binary solvents are used here, both establishing the contribution of each type of interaction to the spectral shift and to characterize the composition of the first solvation shell of PCCM. Results are compared with those obtained before for other binary solvents. The difference between the interaction energies in molecular pairs of PCCM-active solvent and PCCM-less active solvent was also estimated based on the cell statistical model of the ternary solutions.

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