<p>Protein structures that, unlike those currently ubiquitous in the biological world, involve comparable quantities of <span>l</span>- and <span>d</span>-amino acids have impact on drug development and even on the study of the origin of life. Predictable <span>l</span> and <span>d</span> alternations, of which Gramicidin A provides an example, and heterochiral multi-domain structures with homochiral subunits are central in this field. In this work, a practical evaluation is made of computational tools that are available for the modeling of such structures. The tools considered here are generative grammars, <span>l</span>-systems, molecular rendering, generative symmetry, optimization by force field, and ab initio methods. Test case structures are used to illustrate each tool.</p> Graphical Abstract <p></p>

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A survey of computational tools for heterochiral proteins

  • Francesco Grandolfo,
  • Savino Longo

摘要

Protein structures that, unlike those currently ubiquitous in the biological world, involve comparable quantities of l- and d-amino acids have impact on drug development and even on the study of the origin of life. Predictable l and d alternations, of which Gramicidin A provides an example, and heterochiral multi-domain structures with homochiral subunits are central in this field. In this work, a practical evaluation is made of computational tools that are available for the modeling of such structures. The tools considered here are generative grammars, l-systems, molecular rendering, generative symmetry, optimization by force field, and ab initio methods. Test case structures are used to illustrate each tool.

Graphical Abstract