Molecular Dynamics Simulation of Self-Assembly Processes of Diphenylalanine Peptide Nanotubes and Determination of Their Chirality
Abstract
:1. Introduction
2. Main Methods
2.1. Model Details and Methodology for Numerical MDS Experiments
Main Software Platform Used
2.2. Model Details and Force MDS Technique for Self-Assembly of a Molecular Structure
2.2.1. Initial Structure
2.2.2. The Process of Self-Assembly of the Helix
- right-handed helical nanotubes (D) from L-monomers (L-FF) and
- left-handed helical nanotubes (L) from D-monomers (D-FF).
2.2.3. MD Statistics of Nanotube Assembly
2.3. Calculation and Determination of Chirality
2.4. Calculation of Chirality from the Mixed Product of Vectors of Dipole Moments
2.5. Methods for Analyzing and Evaluating the Reliability of the Obtained MD Structures
3. Main Results and Discussions
4. Results of Comparative Visual Differential Analysis
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Run Number | L-Monomer | D-Monomer | ||||
---|---|---|---|---|---|---|
Number of Left Helices | Number of Right Helices | Value According to the Formulas (1)–(3) | Number of Left Helices | Number of Right Helices | Value According to the Formulas (1)–(3) | |
1 | 1 | −0.006 | 0.8 | 0.2 | −0.046 | |
2 | 1 | 0.033 | 1 | −0.098 | ||
3 | 1 | 0.009 | 0.2 | 0.8 | −0.031 | |
4 | 1 | 0.043 | 0.8 | 0.2 | −0.045 | |
5 | 1 | 0.005 | 1 | −0.001 | ||
6 | 0.5 | 0.5 | −0.032 | 0.5 | 0.5 | −0.007 |
7 | 1 | 0.018 | 1 | −0.030 | ||
8 | 1 | −0.027 | 1 | −0.031 | ||
9 | 1 | −0.038 | 1 | −0.023 | ||
10 | 0.5 | 0.5 | 0.042 | 1 | −0.002 | |
11 | 1 | 0.008 | 0.5 | 0.5 | 0.050 | |
12 | 1 | 0.016 | 1 | −0.027 | ||
13 | 0.5 | 0.5 | 0.062 | 0.5 | 0.5 | 0.004 |
14 | 1 | 0.001 | 0.5 | 0.5 | 0.003 | |
15 | 1 | 0.039 | 0.5 | 0.5 | 0.018 | |
16 | 1 | 0.031 | 1 | −0.003 | ||
17 | 0.5 | 0.5 | 0.040 | 1 | 0.004 | |
18 | 1 | 0.003 | 0.5 | 0.5 | −0.028 | |
19 | 1 | −0.004 | 1 | −0.043 | ||
20 | 0.5 | 0.5 | 0.015 | 0.8 | 0.2 | −0.063 |
21 | 1 | 0.073 | 0.5 | 0.5 | 0.003 | |
22 | 1 | 0.050 | 0.2 | 0.8 | −0.054 | |
23 | 1 | 0.059 | 0.5 | 0.5 | −0.030 | |
24 | 1 | 0.054 | 0.5 | 0.5 | −0.029 | |
25 | 1 | 0.048 | 1 | −0.022 | ||
26 | 1 | 0.015 | 1 | −0.011 | ||
27 | 0.5 | 0.5 | 0.044 | 0.5 | 0.5 | −0.039 |
28 | 0.5 | 0.5 | 0.086 | 0.5 | 0.5 | 0.012 |
29 | 0.5 | 0.5 | 0.003 | 0.8 | 0.2 | −0.012 |
30 | 1 | −0.021 | 0.5 | 0.5 | −0.011 | |
31 | 1 | 0.043 | 0.5 | 0.5 | −0.007 | |
32 | 1 | 0.034 | 0.8 | 0.2 | −0.016 | |
Total expert opinion | 7 (22%) | 25 (78%) | 21.9 (68%) | 10.1 (32%) | ||
Total according to Formulas (1)–(3) | 6 (19%) | 26 (81%) | 25 (78%) | 7 (22%) |
Initial Chirality Type of the FF Molecule | L-FF | D-FF |
---|---|---|
Computed data for 6FF PNT coil from [14,15] | 1.219 | −0.674 |
Computed data for 6FF PNT coil in present work | 1.357 | −1.347 |
Computed data for 19FF PNT obtained by MD method in present work | 0.7771 | −1.2302 |
Chirality PNT sign | Positive | Negative |
Chirality PNT symbol | D | L |
Experimental D-FF NT | 9.08 |
Experimental L-FF NT | 9.17 |
Molecular dynamics D-FF NT | 10.89 |
Molecular dynamics L-FF NT | 10.87 |
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Bystrov, V.; Likhachev, I.; Filippov, S.; Paramonova, E. Molecular Dynamics Simulation of Self-Assembly Processes of Diphenylalanine Peptide Nanotubes and Determination of Their Chirality. Nanomaterials 2023, 13, 1905. https://doi.org/10.3390/nano13131905
Bystrov V, Likhachev I, Filippov S, Paramonova E. Molecular Dynamics Simulation of Self-Assembly Processes of Diphenylalanine Peptide Nanotubes and Determination of Their Chirality. Nanomaterials. 2023; 13(13):1905. https://doi.org/10.3390/nano13131905
Chicago/Turabian StyleBystrov, Vladimir, Ilya Likhachev, Sergey Filippov, and Ekaterina Paramonova. 2023. "Molecular Dynamics Simulation of Self-Assembly Processes of Diphenylalanine Peptide Nanotubes and Determination of Their Chirality" Nanomaterials 13, no. 13: 1905. https://doi.org/10.3390/nano13131905