WebCreate a featurizer and add backbone torsion angles to active features. Then use it in source() >>> import pyemma.coordinates >>> feat = pyemma . coordinates . featurizer ( … WebAdvanced Search Include Citations Tables: DMCA Introduction Empirical Force-Field Assessment: The Interplay Between Backbone Torsions and Noncovalent Term Scaling ... {Introduction Empirical Force-Field Assessment: The Interplay Between Backbone Torsions and Noncovalent Term Scaling}, year = {}} Share. OpenURL . Abstract. Keyphrases.
pyemma.coordinates.featurizer — PyEMMA 1.2.2 documentation
WebEach torsion is identified by a sequential number, the torsion family name, (for example, tor1) the name of the atoms composing the torsion (for example, C1, C2, C14, C15), and an indicator identifying if the torsion is a backbone or side-chain torsion. Tools are available … All Conformational Search procedures can be run using non-graphical QUANTA by … WebConop Functions. ¶. Assigns the backbone torsions PHI, PSI and OMEGA. The backbone atoms are required to be connected for the torsions to be added. In addition, only residues for which peptide_linking is True are considered. The first signature assigns the torsions to res, assuming prev is the amino acid before, and next is the amino acid next ... smart and final navajo rd
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WebThe purpose of the module is to perform molecular dynamics simulations of proteins, nucleic acids and/or carbohydrates by sampling backbone torsion angles using the TAMD … WebJun 17, 2011 · Here, we propose a new method for designing novel protein reagents that combines advantages of redesign and de novo methods and allows for extensive backbone motion. This method requires a bound structure of … WebSep 14, 2024 · Pseudo-torsions to simplify the representation of DNA/RNA backbone conformation. Backbone conformation of nucleic acid structures is most characterized by a set of 6 torsion angles (α, β, γ, δ, ε, and ζ) around the consecutive chemical bonds, chi (χ) quantifying the relative base/sugar orientation, plus the sugar pucker. smart and final near menifee