Acyclic forms of aldohexoses and ketohexoses in aqueous and DMSO solutions: conformational features studied using molecular dynamics simulations

2016 ◽  
Vol 18 (14) ◽  
pp. 9626-9635 ◽  
Author(s):  
Wojciech Plazinski ◽  
Anita Plazinska ◽  
Mateusz Drach
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Conformational Behavior ◽  
Dynamics Simulations

We have performed the extensive, molecular dynamics-based simulations of aldo- and ketohexoses in their acyclic forms, analyzed their conformational behavior and linked it with the measurable quantities characteristic of cyclic tautomers.

Conformational behavior of a semiflexible dipolar chain with a variable relative size of charged groups via molecular dynamics simulations

Soft Matter ◽  
2019 ◽  
Vol 15 (30) ◽  
pp. 6073-6085 ◽  
Author(s):  
Yulia D. Gordievskaya ◽  
Elena Yu. Kramarenko
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Relative Size ◽  
Conformational Behavior ◽  
Dynamics Simulations

The conformational behavior of an isolated semiflexible dipolar chain has been studied by molecular dynamics simulations.

Conformational Behavior and Self-Assembly of Disjoint Semi-Flexible Ring Polymers Adsorbed on Solid Substrates

Soft Matter ◽  
2021 ◽  
Author(s):  
Yu Zhu ◽  
Sunil P. B. Kumar ◽  
Mohamed Laradji
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Spatial Organization ◽  
Coarse Grained ◽  
Conformational Behavior ◽  
Solid Substrates ◽  
Ring Polymers ◽  
Dynamics Simulations ◽  
Flexible Ring

The conformational behavior and spatial organization of self-avoiding semi-flexible ring polymers that are fully adsorbed on solid substrates are investigated via systematic coarse-grained molecular dynamics simulations. Our results show that...

Conformational transitions and helical structures of a dipolar chain in external electric fields

Soft Matter ◽  
2021 ◽  
Author(s):  
Yulia D. Gordievskaya ◽  
Elena Yu. Kramarenko
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Molecular Dynamics Simulations ◽  
Electric Fields ◽  
Conformational Transitions ◽  
Uniform Electric Field ◽  
Conformational Behavior ◽  
Helical Structures ◽  
External Electric Fields ◽  
Dynamics Simulations

The conformational behavior of a single dipolar chain in a uniform electric field is investigated by molecular dynamics simulations.

An interplay of electrostatic and excluded volume interactions in the conformational behavior of a dipolar chain: theory and computer simulations

Soft Matter ◽  
2018 ◽  
Vol 14 (17) ◽  
pp. 3232-3235 ◽  
Author(s):  
Yu. D. Gordievskaya ◽  
Yu. A. Budkov ◽  
E. Yu. Kramarenko
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Computer Simulations ◽  
Excluded Volume ◽  
Conformational Behavior ◽  
Chain Theory ◽  
Dynamics Simulations

The effect of an interplay between electrostatic and excluded volume interactions on the conformational behavior of a dipolar chain has been studied theoretically and by means of molecular dynamics simulations.

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