Application of the generalized connectivity-based hierarchy to biomonomers: enthalpies of formation of cysteine and methionine.
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Summary
The sophisticated error-canceling isoatomic scheme (CBH-2) is established that relatively inexpensive computational methods with modest basis sets can be used to accurately obtain the enthalpies of formations of the amino acids.
- Type
- article
- Published
- 2013-05-31
- Cited by
- 26
- References
- 35
- OpenAlex
- https://openalex.org/W23697551
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:34059662
Keywords
Computer science
References
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Cited by
- Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules.
- Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories
- Breaking a bottleneck: Accurate extrapolation to “gold standard” CCSD(T) energies for large open shell organic radicals at reduced computational cost
- A computational chemist's guide to accurate thermochemistry for organic molecules
- Prediction of Accurate Thermochemistry of Medium and Large Sized Radicals Using Connectivity-Based Hierarchy (CBH).
- Accurate and computationally efficient prediction of thermochemical properties of biomolecules using the generalized connectivity-based hierarchy.
- Gas-phase enthalpies of formation and enthalpies of sublimation of amino acids based on isodesmic reaction calculations.
- The successful merger of theoretical thermochemistry with fragment-based methods in quantum chemistry.
- Extrapolation to the Gold-Standard in Quantum Chemistry: Computationally Efficient and Accurate CCSD(T) Energies for Large Molecules Using an Automated Thermochemical Hierarchy.
- Calculated bond dissociation energies and enthalpy of formation of α-amino acid radicals
- Stability of the chlorinated derivatives of the DNA/RNA nucleobases, purine and pyrimidine toward radical formation via homolytic CCl bond dissociation
- Solving the Density Functional Conundrum: Elimination of Systematic Errors To Derive Accurate Reaction Enthalpies of Complex Organic Reactions.
- Conformational study of L-methionine and L-cysteine derivatives through quantum chemical calculations and 3JHH coupling constant analyses
- Impact of Hydrogen Bonding on the Susceptibility of Peptides to Oxidation.
- Enthalpies of sublimation of l-methionine and dl-methionine: Knudsen’s effusion mass spectrometric study
- Eliminating Systematic Errors in DFT via Connectivity-Based Hierarchy: Accurate Bond Dissociation Energies of Biodiesel Methyl Esters.
- Applications of isodesmic‐type reactions for computational thermochemistry
- A Fragmentation-Based Graph Embedding Framework for QM/ML.
- Refined Data on the Sublimation Enthalpy and Thermodynamic Functions of l- and dl-Methionine
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