Solvent-dependent conformation and hydrogen-bonding capacity of cyclosporin A: evidence from partition coefficients and molecular dynamics simulations

1993 ◽  
Vol 36 (24) ◽  
pp. 3757-3764 ◽  
Author(s):  
Nabil El Tayar ◽  
Alan E. Mark ◽  
Philippe Vallat ◽  
Roger M. Brunne ◽  
Bernard Testa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Cyclosporin A ◽  
Molecular Dynamics Simulations ◽  
Partition Coefficients ◽  
Dynamics Simulations

Solvent-dependent conformation of cyclosporin a: evidence from partition coefficients and molecular dynamics simulations

1993 ◽  
Vol 11 (4) ◽  
pp. 260-261
Author(s):  
NabilEl Tayar ◽  
AlanE. Mark ◽  
Philippe Vallat ◽  
RogerM. Brunne ◽  
Bernard Testa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Cyclosporin A ◽  
Molecular Dynamics Simulations ◽  
Partition Coefficients ◽  
Dynamics Simulations

Geometry of OH⋯O interactions in the liquid state of linear alcohols from ab initio molecular dynamics simulations

2020 ◽  
Vol 22 (12) ◽  
pp. 6690-6697 ◽  
Author(s):  
Aman Jindal ◽  
Sukumaran Vasudevan
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Liquid State ◽  
Crystalline State ◽  
Md Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Linear Alcohols ◽  
Dynamics Simulations

Hydrogen bonding OH···O geometries in the liquid state of linear alcohols, derived from ab initio MD simulations, show no change from methanol to pentanol, in contrast to that observed in their crystalline state.

Predicting solute partitioning in lipid bilayers: Free energies and partition coefficients from molecular dynamics simulations and COSMOmic

2014 ◽  
Vol 141 (4) ◽  
pp. 045102 ◽  
Author(s):  
S. Jakobtorweihen ◽  
A. Chaides Zuniga ◽  
T. Ingram ◽  
T. Gerlach ◽  
F. J. Keil ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Lipid Bilayers ◽  
Partition Coefficients ◽  
Free Energies ◽  
Solute Partitioning ◽  
Dynamics Simulations

Partition coefficients of organic molecules in squalane and water/ethanol mixtures by molecular dynamics simulations

2011 ◽  
Vol 306 (2) ◽  
pp. 162-170 ◽  
Author(s):  
Rasmus Lundsgaard ◽  
Georgios M. Kontogeorgis ◽  
Ioannis G. Economou
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Partition Coefficients ◽  
Organic Molecules ◽  
Dynamics Simulations

scholarly journals Insight into Cellulose Dissolution with the Tetrabutylphosphonium Chloride–Water Mixture using Molecular Dynamics Simulations

Polymers ◽  
2020 ◽  
Vol 12 (3) ◽  
pp. 627 ◽  
Author(s):  
Brad Crawford ◽  
Ahmed E. Ismail
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulations ◽  
Water Solution ◽  
Water Concentration ◽  
High Water ◽  
Water Mixture ◽  
Cellulose Dissolution ◽  
Working Together ◽  
Dynamics Simulations

All-atom molecular dynamics simulations are utilized to determine the properties and mechanisms of cellulose dissolution using the ionic liquid tetrabutylphosphonium chloride (TBPCl)–water mixture, from 63.1 to 100 mol % water. The hydrogen bonding between small and large cellulose bundles with 18 and 88 strands, respectively, is compared for all concentrations. The Cl, TBP, and water enable cellulose dissolution by working together to form a cooperative mechanism capable of separating the cellulose strands from the bundle. The chloride anions initiate the cellulose breakup, and water assists in delaying the cellulose strand reformation; the TBP cation then more permanently separates the cellulose strands from the bundle. The chloride anion provides a net negative pairwise energy, offsetting the net positive pairwise energy of the peeling cellulose strand. The TBP–peeling cellulose strand has a uniquely favorable and potentially net negative pairwise energy contribution in the TBPCl–water solution, which may partially explain why it is capable of dissolving cellulose at moderate temperatures and high water concentrations. The cellulose dissolution declines rapidly with increasing water concentration as hydrogen bond lifetimes of the chloride–cellulose hydroxyl hydrogens fall below the cellulose’s largest intra-strand hydrogen bonding lifetime.

Prediction of Micelle/Water and Liposome/Water Partition Coefficients Based on Molecular Dynamics Simulations, COSMO-RS, and COSMOmic

Langmuir ◽  
2013 ◽  
Vol 29 (11) ◽  
pp. 3527-3537 ◽  
Author(s):  
Thomas Ingram ◽  
Sandra Storm ◽  
Linda Kloss ◽  
Tanja Mehling ◽  
Sven Jakobtorweihen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Partition Coefficients ◽  
Dynamics Simulations
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