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Figure 4 demonstrates a color coded map of the transfer free energy of all PG-1 conformations with a tilt angle and the rotation angle relative to the reference conformation with tilt and rotation angles of 0°.
The vdW interactions, Uvdw, use a Morse potential as their functional form, where the equilibrium values are taken from a reference conformation (see Supplemental Material).
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Overall, within ligands featuring up to 10 rotatable bonds, the conformers, which showed highest similarity to their crystal reference conformations (RMSD ≤ 1.0 Å), were generated most frequently by the OPLS3 force field.
We can obtain detailed information about the free-energy landscape and the transition states among any specific reference conformations at that temperature.
For stable ligand copies, good structural matches to the corresponding reference conformations (Fig. 5 and Additional file 2: Table S8), as well as low #Rank values (Table 2) were found.
A higher number of charged groups in the molecule (at pH of the crystallizing solution), capable of forming strong distorting (attractive of repulsive) interactions, is the best indicative of a poor RMSD from the reference crystal conformation.
Methods for HLA typing are described, including serological methods, molecular techniques of sequence-specific priming (SSP), sequence-specific oligonucleotide probing (SSOP), Sequence based typing (SBT) and reference strand-based conformation analysis (RSCA) method.
After that a more precise DNA-based HLA typing methods using molecular techniques, such assequence- specific oligonucleotide probe hybridizassequence- specificce-specific primer amplificatioligonucleotidencing-based typrobe(SBT), and reference strand-based conformation analysis (RSCA), hybridizationeloped and are frequently uSSOP[17].
Major histocompatibility complex class I (MHC-I) haplotypes were determined by reference strand-mediated conformation analysis as described previously [6], [26].
The new high-throughput genotyping protocol is based on Reference Strand-mediated Conformation Analysis (RSCA).
Reference Strand-mediated Conformation Analysis (RSCA [ 22]) is a PCR-based genotyping technique, which is increasing in popularity.
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