All-atom molecular dynamics analysis of multi-peptide systems reproduces peptide solubility in line with experimental observations
| Autor: | Yutaka Kuroda, Atsushi Suenaga, Yuji Sato, Makoto Taiji, Satoshi Kosuda |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: |
0301 basic medicine
chemistry.chemical_classification Multidisciplinary Peptide Molecular Dynamics Simulation Article Amino acid Hydrophobic effect 03 medical and health sciences Molecular dynamics symbols.namesake Crystallography 030104 developmental biology chemistry symbols Molecule Computer Simulation Solubility van der Waals force Peptides Hydrophobicity scales |
| Zdroj: | Scientific Reports |
| ISSN: | 2045-2322 |
| DOI: | 10.1038/srep19479 |
| Popis: | In order to investigate the contribution of individual amino acids to protein and peptide solubility, we carried out 100 ns molecular dynamics (MD) simulations of 106 Å3 cubic boxes containing ~3 × 104 water molecules and 27 tetra-peptides regularly positioned at 23 Å from each other and composed of a single amino acid type for all natural amino acids but cysteine and glycine. The calculations were performed using Amber with a standard force field on a special purpose MDGRAPE-3 computer, without introducing any “artificial” hydrophobic interactions. Tetra-peptides composed of I, V, L, M, N, Q, F, W, Y and H formed large amorphous clusters and those containing A, P, S and T formed smaller ones. Tetra-peptides made of D, E, K and R did not cluster at all. These observations correlated well with experimental solubility tendencies as well as hydrophobicity scales with correlation coefficients of 0.5 to > 0.9. Repulsive Coulomb interactions were dominant in ensuring high solubility, whereas both Coulomb and van der Waals (vdW) energies contributed to the aggregations of low solubility amino acids. Overall, this very first all-atom molecular dynamics simulation of a multi-peptide system appears to reproduce the basic properties of peptide solubility, essentially in line with experimental observations. |
| Databáze: | OpenAIRE |
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