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The structures will converge only if the data is sufficient to dictate a specific fold. In these structures, it is the case for only a part of the structure. From PDB entry 1SSU. The experimentally determined restraints can be used as input for the structure calculation process.
Contributing structures of the carbonate ion. In chemistry, resonance, also called mesomerism, is a way of describing bonding in certain molecules or polyatomic ions by the combination of several contributing structures (or forms, [1] also variously known as resonance structures or canonical structures) into a resonance hybrid (or hybrid structure) in valence bond theory.
The NBOs for a resonance structure formula can then be, subsequently, calculated from the CHOOSE option. Operationally, there are three ways in which alternative resonance structures may be generated: (1) from the LEWIS option, considering the Wiberg bond indices; (2) from the delocalization list; (3) specified by the user. [1]
High-performance computational chemistry software, includes quantum mechanics, molecular dynamics and combined QM-MM methods Free open source, Educational Community License version 2.0 NWChem: Protein Local Optimization Program: No Yes Yes Yes Yes No No No No Helix, loop, and side chain optimizing, fast energy minimizing Proprietary: PLOP wiki ...
Clar's rule states that for a benzenoid polycyclic aromatic hydrocarbon (i.e. one with only hexagonal rings), the resonance structure with the largest number of disjoint aromatic π-sextets is the most important to characterize its chemical and physical properties. Such a resonance structure is called a Clar structure. In other words, a ...
The analysis of such multiplets (which can be much more complicated than the ones shown here) provides important clues to the structure of the molecule being studied. The simple rules for the spin-spin splitting of NMR signals described above apply only if the chemical shifts of the coupling partners are substantially larger than the coupling ...
Two-Dimensional Nuclear Magnetic Resonance (2D NMR) is an advanced spectroscopic technique that builds upon the capabilities of one-dimensional (1D) NMR by incorporating an additional frequency dimension. This extension allows for a more comprehensive analysis of molecular structures. [1]
Resonance Raman spectroscopy with ultraviolet excitation can be used to examine the chemistry, structure, and intermolecular interactions of nucleic acids, specifically the bases. Interactions between nucleic acids and DNA-binding compounds such as drugs can be examined by selectively exciting either the nucleobases or the drug itself. [ 8 ]