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Self-assembly of Alanine-Isoleucine and Isoleucine-Isoleucine Dipeptides through Atomistic Simulations and Experiments
journal contribution
posted on 2020-08-06, 21:59 authored by Anastassia N. Rissanou, Georgios Simatos, Panagiota Siachouli, Vagelis Harmandaris, Anna MitrakiA detailed
investigation of the structural and conformational properties
of alanine-isoleucine (Ala-Ile) and isoleucine-isoleucine (Ile-Ile)
dipeptides is presented in water and in methanol solvents. We propose
a consistent combination of complementary simulation and experimental
methods, covering a broad range of length and time scales, from the
very short (i.e., atomic level), via all-atom molecular dynamics (MD)
simulations, up to the macroscopic one, via scanning electron microscopy
(SEM) experiments. The examined samples from both simulations and
experiment cover a board range of concentrations since these are usually
in different concentration windows (i.e., high values in simulations
vs low values in experiments). In the present study, there is an overlapping
concentration regime and a qualitative agreement between simulation
and experimental results is observed. The effect of temperature on
the formed structures is found to be small, from both simulation and
experiments, when temperature varies from 278 to 300 K. Furthermore,
the differences of Ala-Ile and Ile-Ile dipeptides from dialanine (Ala-Ala)
and diphenylalanine (Phe-Phe) dipeptides in similar conditions are
highlighted. Based on various measures, the strength of the self-assembly
propensity of the four dipeptides in aqueous solutions attains the
following order: Phe-Phe > Ala-Ile > Ala-Ala > Ile-Ile.
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overlapping concentration regimedifferent concentration windowsatom molecular dynamicsaqueous solutions attainsvarious measurestime scalessimilar conditionsqualitative agreementpresent studymethanol solventsmacroscopic oneformed structuresfollowing orderexperimental resultsexperimental methodsexperiment coverexamined samplesdetailed investigationconsistent combinationconformational propertiesconcentrations sincebroad rangeboard range300 k
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