Solvate shell rearrangements and solvation corrections to the Brönsted equation

1982 ◽  
Vol 19 (1-2) ◽  
pp. 43-47 ◽  
Author(s):  
E. S. Rudakov
Keyword(s):  
Solvate Shell

scholarly journals Globally Optimized Molecular Embeddings for Dynamic Reaction Solvate Shell Optimization and Active Site Design

2021 ◽  
Author(s):  
Dominik M. Behrens ◽  
Bernd Hartke
Keyword(s):  
Global Optimization ◽  
Active Site ◽  
Solvate Shell ◽  
Dynamic Reaction ◽  
Ketosteroid Isomerase ◽  
Recent Interest ◽  
Site Design ◽  
Shell Optimization

AbstractWe demonstrate how a full QM/MM derivatization of the recently developed GOCAT model can be utilized in the global optimization of molecular embeddings. To this end, we provide two distinct examples: An $$\text {S}_\text {N}2$$ S N 2 reaction, and one enzymatic example of recent interest, the ketosteroid isomerase. These serve us to highlight the advantages of such an approach and sketch the roadmap for further improvements.

Solvate-shell effects on solute-molecule electronic structure

1988 ◽  
Vol 29 (2) ◽  
pp. 234-237
Author(s):  
I. I. Sheikhet ◽  
B. Ya. Simkin
Keyword(s):  
Electronic Structure ◽  
Solute Molecule ◽  
Solvate Shell ◽  
Shell Effects

Composition of Asphaltene Solvate Shell at Precipitation Onset Conditions and Estimation of Average Aggregate Sizes in Model Oils†

2010 ◽  
Vol 24 (4) ◽  
pp. 2266-2274 ◽  
Author(s):  
Jamilia O. Safieva ◽  
Victor V. Likhatsky ◽  
Vladimir M. Filatov ◽  
Rustem Z. Syunyaev
Keyword(s):  
Solvate Shell

Estimation of the number of polar molecules in a solvate shell of a fluorescent probe 4-dimethylaminochalcone

2009 ◽  
Vol 106 (5) ◽  
pp. 660-665 ◽  
Author(s):  
S. K. Gularyan ◽  
V. Yu. Svetlichnyi ◽  
P. N. Zolotavin ◽  
G. E. Dobretsov ◽  
A. Yu. Kirillova ◽  
...  
Keyword(s):  
Fluorescent Probe ◽  
Polar Molecules ◽  
Solvate Shell
Sign in / Sign up

Export Citation Format

Share Document