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Supplemental Information

Figure S1

The multialignment of the chosen target (P50993, AT1A2_HUMAN) sequence and the two templates (3B8E, 3KDP) for open conformation was prepared by MODELLER program (salign module).

DOI: 10.7287/peerj.preprints.2812v1/supp-1

Figure S2

The multialignment of the chosen target (P50993, AT1A2_HUMAN) sequence and the three templates (3WGU, 3WGV, 4HQJ) for closed conformation was prepared by MODELLER program (salign module).

DOI: 10.7287/peerj.preprints.2812v1/supp-2

Figure S3

The Berendsen coupling method ( Berendsen, Postma et al. 1984 ) was employed for the temperature and pressure coupling of a system to reflect the reference temperature of 300K and the pressure of 1bar. The leap-frog integration with 104 steps was used for stabilization, with integration step of 1fs, corresponding to 10ps simulation time to reach the equilibrium of the rectangular box. This stabilized rectangular box was used for the main thirty simulations with 5x106 steps (2 fs single step), corresponding to 10ns for each stabilization using the same simulation parameters as for the box stabilization.

DOI: 10.7287/peerj.preprints.2812v1/supp-3

Figure S4

The Berendsen coupling method ( Berendsen, Postma et al. 1984 ) was employed for the temperature and pressure coupling of a system to reflect the reference temperature of 300K and the pressure of 1bar. The leap-frog integration with 104 steps was used for stabilization, with integration step of 1fs, corresponding to 10ps simulation time to reach the equilibrium of the rectangular box. This stabilized rectangular box was used for the main thirty simulations with 5x106 steps (2 fs single step), corresponding to 10ns for each stabilization using the same simulation parameters as for the box stabilization.

DOI: 10.7287/peerj.preprints.2812v1/supp-4

Figure S5

The Berendsen coupling method ( Berendsen, Postma et al. 1984 ) was employed for the temperature and pressure coupling of a system to reflect the reference temperature of 300K and the pressure of 1bar. The leap-frog integration with 104 steps was used for stabilization, with integration step of 1fs, corresponding to 10ps simulation time to reach the equilibrium of the rectangular box. This stabilized rectangular box was used for the main thirty simulations with 5x106 steps (2 fs single step), corresponding to 10ns for each stabilization using the same simulation parameters as for the box stabilization.

DOI: 10.7287/peerj.preprints.2812v1/supp-5

Figure S6

The Berendsen coupling method ( Berendsen, Postma et al. 1984 ) was employed for the temperature and pressure coupling of a system to reflect the reference temperature of 300K and the pressure of 1bar. The leap-frog integration with 104 steps was used for stabilization, with integration step of 1fs, corresponding to 10ps simulation time to reach the equilibrium of the rectangular box. This stabilized rectangular box was used for the main thirty simulations with 5x106 steps (2 fs single step), corresponding to 10ns for each stabilization using the same simulation parameters as for the box stabilization.

DOI: 10.7287/peerj.preprints.2812v1/supp-6

Additional Information

Competing Interests

The authors declare that they have no competing interests.

Author Contributions

Gracian Tejral conceived and designed the experiments, performed the experiments, wrote the paper, prepared figures and/or tables.

Bruno Sopko conceived and designed the experiments, analyzed the data, wrote the paper, prepared figures and/or tables.

Alois Necas wrote the paper, reviewed drafts of the paper.

Wilhelm Schoner conceived and designed the experiments, wrote the paper, reviewed drafts of the paper.

Evzen Amler conceived and designed the experiments, wrote the paper, reviewed drafts of the paper.

Data Deposition

The following information was supplied regarding data availability:

Comparative modeling of the different conformations are detailed in the Methods section.

Funding

Computational resources were provided by the CESNET LM2015042 and the CERIT Scientific Cloud LM2015085, provided under the programme "Projects of Large Research, Development, and Innovations Infrastructures". This research was supported by the Czech Science Foundation Grant No. 15-15697S, the University Centre for Energy Efficient Buildings (UCEEB) support IPv6; the Ministry of Education, Youth, and Sports of the Czech Republic (National Sustainability Programme I, project No. LO1605; Research Programs NPU I:LO1508 and NPU I:LO1309); the Internal Grant Agency of the Ministry of Health of the Czech Republic (grant No. NT12156 and MZ-VES project no. 16-29680A and 16-28637A); University Hospital Motol (project 9775); and the Ministry of Interior of the Czech Republic (program BV III/1-VS, No VI20152018010). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.


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