Structure optimization of lipopeptide assemblies for aldol reactions in an aqueous medium

2021 ◽  
Author(s):  
Bruna M. Soares ◽  
Pedro T. Sodré ◽  
Andrea M. Aguilar ◽  
Barbara B. Gerbelli ◽  
Juliane N. B. D. Pelin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Aqueous Medium ◽  
Aldol Reaction ◽  
Structure Optimization ◽  
Aldol Reactions ◽  
Saxs Data ◽  
Packing Parameter ◽  
Dynamics Simulations

Guanidiniocarbonyl pyrrole (GCP) conjugated lipopeptides improve aldol reaction catalysis by enhanced the molecules packing parameter, as shown by SAXS data and molecular dynamics simulations.

scholarly journals Complexation of single stranded RNA with an ionizable lipid: an all-atom molecular dynamics simulation study

Soft Matter ◽  
2020 ◽  
Vol 16 (30) ◽  
pp. 6993-7005
Author(s):  
Anastassia N. Rissanou ◽  
Andreas Ouranidis ◽  
Kostas Karatasos
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Aqueous Medium ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Dynamics Simulations

Complexation of a lipid-based ionizable cationic molecule with RNA in an aqueous medium was examined in detail by means of fully atomistic molecular dynamics simulations.

Remarkable conformational flexibility of aqueous 18-crown-6 and its strontium(ii) complex – ab initio molecular dynamics simulations

2015 ◽  
Vol 17 (25) ◽  
pp. 16359-16366 ◽  
Author(s):  
Lorenz R. Canaval ◽  
Saprizal Hadisaputra ◽  
Thomas S. Hofer
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Aqueous Medium ◽  
Conformational Flexibility ◽  
Ab Initio Molecular Dynamics ◽  
Backbone Flexibility ◽  
Dynamics Simulations

QM/MM simulations of 18-crown-6 and its strontium(ii) complex indicate vivid backbone flexibility in aqueous medium.

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