AI Article Synopsis

  • The research investigates the structural and conformational properties of alanine-isoleucine (Ala-Ile) and isoleucine-isoleucine (Ile-Ile) dipeptides in both water and methanol solvents using a mix of simulation and experimental techniques.
  • A wide range of concentrations is covered in the study, showing qualitative agreement between the results from molecular dynamics simulations and experimental data, despite differing concentration ranges in each method.
  • Temperature variations from 278 to 300 K have minimal impact on the dipeptide structures, with findings ranking their self-assembly strength in aqueous solutions as follows: Phe-Phe > Ala-Ile > Ala-Ala > Ile-Ile.

Article Abstract

A 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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Source
http://dx.doi.org/10.1021/acs.jpcb.0c03025DOI Listing

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