scholarly journals Insights from molecular dynamics simulations into pH-dependent enantioselective hydrolysis of ibuprofen esters by Candida rugosa lipase

2003 ◽  
Vol 16 (12) ◽  
pp. 1017-1024 ◽  
Author(s):  
J. J. James ◽  
B. S. Lakshmi ◽  
V. Raviprasad ◽  
M. J. Ananth ◽  
P. Kangueane ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Candida Rugosa ◽  
Candida Rugosa Lipase ◽  
Enantioselective Hydrolysis ◽  
Ph Dependent ◽  
Dynamics Simulations ◽  
Hydrolysis Of

scholarly journals Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution fromAb InitioPotential and Molecular Dynamics Simulations

2013 ◽  
Vol 2013 ◽  
pp. 1-8 ◽  
Author(s):  
S. Tolosa ◽  
A. Hidalgo ◽  
J. A. Sansón
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Free Energy ◽  
Reaction Mechanism ◽  
Molecular Dynamics Simulations ◽  
Infinite Dilution ◽  
Theoretical Study ◽  
Water Model ◽  
Dynamics Simulations ◽  
Hydrolysis Of

A procedure for the theoretical study of chemical reactions in solution by means of molecular dynamics simulations of aqueous solution at infinite dilution is described usingab initiosolute-solvent potentials and TIP3P water model to describe the interactions. The procedure is applied to the study of neutral hydrolysis of various molecules (HCONH2, HNCO, HCNHNH2, and HCOOCH3) via concerted and water-assisted mechanisms. We used the solvent as a reaction coordinate and the free energy curves for the calculation of the properties related with the reaction mechanism, namely, reaction and activation energies.

Ionic liquids: efficient additives for Candida rugosa lipase-catalysed enantioselective hydrolysis of butyl 2-(4-chlorophenoxy)propionate

2004 ◽  
Vol 30 (5-6) ◽  
pp. 185-188 ◽  
Author(s):  
Swapnil S Mohile ◽  
Mahesh K Potdar ◽  
Jitendra R Harjani ◽  
Susheel J Nara ◽  
Manikrao M Salunkhe
Keyword(s):  
Ionic Liquids ◽  
Candida Rugosa ◽  
Candida Rugosa Lipase ◽  
Enantioselective Hydrolysis ◽  
Hydrolysis Of

scholarly journals All Atom Molecular Dynamics Simulations of pH Dependent Surfactants

2013 ◽  
Vol 104 (2) ◽  
pp. 664a
Author(s):  
Brian Morrow ◽  
Peter H. Koenig ◽  
David Eike ◽  
Jana K. Shen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Ph Dependent ◽  
Dynamics Simulations

Zinc ion-induced conformational changes in new Delphi metallo-β-lactamase 1 probed by molecular dynamics simulations and umbrella sampling

2017 ◽  
Vol 19 (4) ◽  
pp. 3067-3075 ◽  
Author(s):  
Jianzhong Chen ◽  
Jinan Wang ◽  
Weiliang Zhu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Conformational Changes ◽  
Zinc Ion ◽  
Umbrella Sampling ◽  
Dynamics Simulations ◽  
Hydrolysis Of

The hydrolysis of a β-lactam core ring caused by new Delphi metallo-β-lactamase 1 (NDM-1) with the help of two zinc cofactors induces significant resistance toward β-lactam antibiotics.

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