scholarly journals Protein-surface interactions at the nanoscale: Atomistic simulations with implicit solvent models

2019 ◽  
Vol 41 ◽  
pp. 40-49 ◽  
Author(s):  
David C. Malaspina ◽  
Leonor Pérez-Fuentes ◽  
Carlos Drummond ◽  
Delfi Bastos-González ◽  
Jordi Faraudo
Keyword(s):  
Surface Interactions ◽  
Atomistic Simulations ◽  
Implicit Solvent ◽  
Protein Surface ◽  
Solvent Models ◽  
Implicit Solvent Models ◽  
Protein Surface Interactions

scholarly journals The validation of quantum chemical lipophilicity prediction of alcohols

2016 ◽  
Vol 9 (2) ◽  
pp. 89-94 ◽  
Author(s):  
Martin Michalík ◽  
Vladimír Lukeš
Keyword(s):  
Linear Correlation ◽  
Quantum Chemical ◽  
Partition Coefficients ◽  
The Other ◽  
Basis Set ◽  
Implicit Solvent ◽  
Solvent Models ◽  
Lipophilicity Prediction ◽  
Triple Zeta ◽  
Implicit Solvent Models

AbstractThe validation of octanol-water partition coefficients (logP) quantum chemical calculations is presented for 27 alkane alcohols. The chemical accuracy of predicted logPvalues was estimated for six DFT functionals (B3LYP, PBE0, M06-2X, ωB97X-D, B97-D3, M11) and three implicit solvent models. Triple-zeta basis set 6-311++G(d,p) was employed. The best linear correlation with the experimental logPvalues was achieved for the B3LYP and B97-D3 functionals combined with the SMD model. On the other hand, no linearity was found when IEF-PCM or C-PCM implicit models were employed.

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