rotamersの例文

• The rotamers described by rotamer libraries are usually regions in space.
• Rotamer libraries describe rotamers based on an analysis of many protein structures.
• Backbone-independent rotamer libraries describe all rotamers.
• FASTER first uses DEE to eliminate rotamers that are not part of the optimal solution.
• As expected, with an increase in substituent size, the equilibrium enthalpies between rotamers also increases.
• This animation loops through all the rotamers of the isoleucine amino acid based on the Penultimate Rotamer Library.
• The single-rotamer search scales quadratically in time with " total " number of rotamers.
• Vancomycin exhibits atropisomerism  it has multiple chemically distinct rotamers owing to the rotational restriction of some of the bonds.
• The study of the energetics between different rotamers is referred to as "'conformational analysis " '.
• The molecular geometry of both rotamers can be obtained experimentally by high resolution infrared spectroscopy augmented with in silico work.
• The protein design algorithms attempt to incorporate additional molecular flexibility into the design process by using ensembles and continuously flexible rotamers and backbones.
• Limited conformational flexibility can also be realized within a continuum electrostatics approach, e . g ., for considering multiple amino acid sidechain rotamers.
• In these cases, the amino acid identity of each rotamer can be ignored and all rotamers belonging to different amino acids can be treated the same.
• A * computes a lower-bound score on each partial tree path that lower bounds ( with guarantees ) the energy of each of the expanded rotamers.
• Backbone-dependent rotamer libraries, in contrast, describe the rotamers as how likely they are to appear depending on the protein backbone arrangement around the side chain.
• Furthermore, even if amino acid side-chain conformations are limited to a few rotamers ( see Structural flexibility ), this results in an exponential number of conformations for each sequence.
• Iterative Protein Redesign and Optimization ( IPRO ) redesigns proteins to increase or give specificity to native or novel rotamers, and determining whether the new design has a lower binding energy than previous ones.
• Thus, in our 100 residue protein, and assuming that each amino acid has exactly 10 rotamers, a search algorithm that searches this space will have to search over 200 100 protein conformations.
• The protein design conformational space can be represented as a tree, where the protein residues are ordered in an arbitrary way, and the tree branches at each of the rotamers in a residue.