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Showing 1 to 14 of 14 for “"rotamers"”.
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RNA Backbone Rotamers and Chiropraxis
… for RNA as well. A first set of 42 RNA backbone rotamers was identified, developed, and published in 2003; it has since been thoroughly overhauled in conjunction with the backbone group of the RNA Ontology Consortium to combine the strengths of different approaches, incorporate new data, and …
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Molecular Devices: Brakes, Rotors, Sensors, and Balances and the Non-Covalent Interactions That Power Them
… groups leads to the formation of distinct rotamers. The devices are designed to control the ratios and the rates of interconversion of the rotamers using external stimuli such as guest molecules, protons, solvent, and non-covalent interactions. The molecular device systems highlighted in …
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The toxicity and mutagenicity of the aflatoxin B₁ formamidopyrimidine DNA adduct
… of how well cells tolerate each of the AFB1-FAPY rotamers and of the type and frequency of mutations caused by the persistent AFB I-FAPY adduct in a site specifically modified M13 viral vector transfected into E. coli. Four major results were concluded from this work. First, one of the rotamers of …
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Molecular determinants of conductance and charge-selectivity in pentameric ligand-gated ion channels
… were due to a change in the side chain rotamers of these glutamates. This hypothesis was tested using a variety of computational techniques and showed great agreement with electrophysiology experiments. Simulations were also able to extend the experimentally generated hypothesis. …
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Studies in stereoselective synthesis via reissert compound chemistry
… amide isomers and restricted aryl / carbonyl rotamers were observed. For other cases only the restricted aryl / carbonyl rotamers were observed. The presence of ortho substituents on the aroyl moiety was found to greatly increase the chance amide isomerism on the NMR time scale. (-)-Menthy] …
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The study of the asymmetric synthesis of lignans
… lignans might give rise to isolable enantiomeric rotamers, eleven arylnaphthalene lignans and analogs were synthesized and the barriers to rotation about the phenyl-naphthalene bonds were measured. The barriers to rotation ranged from 16.9 to 21.5 kcal/mol, which translated to half-lives for …
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Analysis and Error Correction in Structures of Macromolecular Interiors and Interfaces
… correction of errors in protein sidechain rotamers. </p><p>My study of protein--protein interfaces identifies amino acid pairing preferences in a set of 146 transient interfaces. Using a geometric interface surface definition devoid of arbitrary cutoffs common to previous studies of …
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Identification of Cyclophilin gene family in soybean and characterization of GmCYP1
… the interconversion of the cis- and trans-rotamers of the peptidyl-prolyl amide bond of peptides. After extensive data mining, I identified 62 different CYP genes in soybean (GmCYP1 to GmCYP62), of which 8 are multi-domain proteins and 54 are single domain proteins. At least 25% of the …
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Part I: Search for a correlation between molecular structure and mesogenicity. Part II: Cotton effects of α,β-unsaturated diesters
… equilibrium between cisoid and transoid rotamers in the cases of dibornyl acetylenedicarboxylate and in dibornyl and dimenthyl fumarate.</p>
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Exact rotamer optimization for computational protein design
… design problems where a large number of similar rotamers is eligible and the network of interactions between residues is dense. In this thesis, we present an exact solution method, named BroMAP (branch-and-bound rotamer optimization using MAP estimation), for such protein design problems. The …
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Platinum Complexes With Tridentate Ligands as Models for Active Monofunctional Anticancer Drugs
… as interconverting mixtures of syn and anti rotamers from the observation of two sharp, comparably intense guanine H8 NMR signals. Rotational interchange is impeded by Ltri, and the key interactions involved steric repulsions between the pyridyl and guanine rings. When G is added to …
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The development and application of organocatalytic asymmetric epoxidation
… of α-substitution on the ratio of sp2N-sp3C rotamers, and the importance of that ratio on the improved enantiocontrol. As part of an extended research program within our group, we also report the emergence of atropisomerism of the traditionally tropos sp2C-sp2C axis contained within biphenyl …
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Fluorosulfanylimination including related reactions and structural problems and thiazyl trifluoride complexes of the transition metals
… energy curve possessed a broad, flat minimum. Rotamers derived with only slight excitation would possess equal energy. Therefore, this multiple bond is nonrigid in contrast to the usual concept of the pπ-pπ double bond. The d-orbital contribution accounts for approximately 50% of the total …
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Conformational Behavior and Structural Parameters of Some Cyclic and Chain Molecules
… The enthalpy difference between these two rotamers has been determined to be 55 ± 12 cm⁻¹ (0.66 ± 0.14 kJ/mol) with the Eq conformer the more stable form in this case. The percentage of the Ax conformer is estimated to be 45 ± 1% at ambient temperature. For cyclopropylcyanosilane, the …