Analyzing machupo virus-receptor binding by molecular dynamics simulations

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Introduction

Materials and Methods

System modeling

Equilibration

Steered molecular dynamics

Free energy perturbation

Post-processing

Results

The GP1/hTfR1 system

Molecular dynamics simulations

Comparative analysis of the GP1/hTfR1 interface

Discussion

Supplemental Information

Example of the weak binding Y211A mutant being separated from the reduced transferrin receptor

DOI: 10.7717/peerj.266/supp-1

Additional Information and Declarations

Competing Interests

The authors declare no competing financial interest.

Author Contributions

Austin G. Meyer conceived and designed the experiments, performed the experiments, analyzed the data, contributed reagents/materials/analysis tools, wrote the paper, prepared figures and/or tables, reviewed drafts of the paper.

Sara L. Sawyer and Andrew D. Ellington conceived and designed the experiments, reviewed drafts of the paper.

Claus O. Wilke conceived and designed the experiments, analyzed the data, wrote the paper, reviewed drafts of the paper.

Funding

This work was supported by the Defense Threat Reduction Agency (HDTRA1-12-C-0007) to ADE, SLS, and COW, the National Science Foundation (MCB-0943383) and the Welch Foundation (F-1654) to ADE, the National Institutes of Health (R01-GM088344) to COW, and the National Institutes of Health (R01-GM093086) to SLS. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.

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