Optimization of solvation models for predicting the structure of surface loops in proteins

2001 ◽  
Vol 43 (3) ◽  
pp. 303-314 ◽  
Author(s):  
Bedamati Das ◽  
Hagai Meirovitch
Keyword(s):  
Solvation Models ◽  
Surface Loops

scholarly journals Minimalist Explicit Solvation Models for Surface Loops in Proteins

2006 ◽  
Vol 2 (4) ◽  
pp. 1135-1151 ◽  
Author(s):  
Ronald P. White ◽  
Hagai Meirovitch
Keyword(s):  
Solvation Models ◽  
Surface Loops ◽  
Explicit Solvation

Solvation Models: Theory and Validation

2014 ◽  
Vol 20 (20) ◽  
pp. 3266-3280 ◽  
Author(s):  
Enrico Purisima ◽  
Traian Sulea
Keyword(s):  
Solvation Models

scholarly journals Photophysical properties and fluorosolvatochromism of D–π–A thiophene based derivatives

RSC Advances ◽  
2020 ◽  
Vol 10 (71) ◽  
pp. 43459-43471
Author(s):  
Hussain A. Z. Sabek ◽  
Ahmed M. M. Alazaly ◽  
Dina Salah ◽  
Hesham S. Abdel-Samad ◽  
Mohamed A. Ismail ◽  
...  
Keyword(s):  
Photophysical Properties ◽  
Fluorescence Emission ◽  
Time Resolved ◽  
Time Resolved Spectroscopy ◽  
Solvation Models

Solvation-dependent photophysical properties of two push–pull thiophene-based compounds with donor–π–acceptor (D–π–A) structures were investigated using absorption, fluorescence emission and time resolved spectroscopy, and supported by different solvation models.

THEORETICAL CALCULATION OF pKb VALUES FOR ANILINES AND SULFONAMIDE DRUGS IN AQUEOUS SOLUTION

2012 ◽  
Vol 11 (02) ◽  
pp. 283-295 ◽  
Author(s):  
BAHRAM GHALAMI-CHOOBAR ◽  
ALI GHIAMI-SHOMAMI ◽  
PARIA NIKPARSA
Keyword(s):  
Gas Phase ◽  
Continuum Model ◽  
Correlation Equation ◽  
Polarizable Continuum Model ◽  
Free Energies ◽  
Pcm Model ◽  
Solvation Models ◽  
Polarizable Continuum ◽  
Better Than ◽  
Good Agreement

In this work, calculations of p K b values have been performed for aniline and its substituted derivatives and sulfonamide drugs by using Gaussian 98 software package. Gas-phase energies were calculated with HF /6-31 G ** and B3LYP /6-31 G ** levels of theory. Free energies of solvation have been computed using the polarizable continuum model (PCM), conductor-like polarizable continuum model (CPCM) and the integral equation formalism-polarizable continuum model (IEFPCM) at the same levels which have been used for geometry determination in the gas-phase. The results show that the calculated p K b values using the B3LYP /6-31 G ** are better than those using the corresponding HF /6-31 G **. At first, the correlation equation was found to determine the p K b values of the investigated anilines. Then, this correlation equation was used to calculate the p K b values of the sulfonamide drugs. The results obtained indicate that the PCM model is a suitable solvation model for calculating p K b values in comparison to the other solvation models. For the investigated compounds a good agreement between the experimental and the calculated p K b values was also observed.

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