Polarization effects in molecular dynamics simulations of glass-formers Ca(NO3)2⋅nH2O, n=4, 6, and 8

2010 ◽  
Vol 132 (13) ◽  
pp. 134512 ◽  
Author(s):  
Mauro C. C. Ribeiro
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polarization Effects ◽  
Dynamics Simulations

scholarly journals Ibuprofen and sila-ibuprofen: polarization effects in the crystal and enzyme environments

2021 ◽  
Vol 77 (6) ◽  
Author(s):  
Florian Kleemiss ◽  
Pim Puylaert ◽  
Daniel Duvinage ◽  
Malte Fugel ◽  
Kunihisa Sugimoto ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Electrostatic Potential ◽  
Quantum Chemical ◽  
Functional Group ◽  
Water Soluble ◽  
Biologically Active ◽  
Polarization Effects ◽  
Similarities And Differences ◽  
Dynamics Simulations

Sila-ibuprofen is a new potential nonsteroidal anti-inflammatory drug which deviates from its parent ibuprofen in terms of the electrostatic potential around the carbon/silicon-switched C/Si—H group. Therefore, sila-ibuprofen is more water soluble and has a lower melting enthalpy. However, its binding and inhibition properties of cyclooxygenases appear to be very similar to regular ibuprofen. Therefore, in this study, intermolecular interactions and interaction densities of both ibuprofen and sila-ibuprofen in their biologically active forms, i.e. deprotonated and as the pure S-enantiomers are investigated. Quantum-crystallographically refined salts with argininium and 1-phenylethan-1-amoninium (PEA) counter-cations as crystalline models of the interactions with the guanidine functional group of arginine inside cyclooxygenases are presented. The similarities and differences between the polarization of ibuprofen and sila-ibuprofen in the crystal, enzyme, solvent and isolated environments are discussed based on quantum-chemical calculations. For the explicit crystal and enzyme environments, specifically, molecular dynamics simulations starting from the crystal models were combined with QM/MM calculations.

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