Revealing noncovalent interactions in quantum crystallography
نویسندگان
چکیده
منابع مشابه
Quantum crystallography.
Approximate wavefunctions can be improved by constraining them to reproduce observations derived from diffraction and scattering experiments. Conversely, charge density models, incorporating electron-density distributions, atomic positions and atomic motion, can be improved by supplementing diffraction experiments with quantum chemically calculated, tailor-made electron densities (form factors)...
متن کاملNoncovalent Interactions in the Catechol Dimer
Noncovalent interactions play a significant role in a wide variety of biological processes and bio-inspired species. It is, therefore, important to have at hand suitable computational methods for their investigation. In this paper, we report on the contribution of dispersion and hydrogen bonds in both stacked and T-shaped catechol dimers, with the aim of delineating the respective role of these...
متن کاملAssessment of Model Chemistries for Noncovalent Interactions.
In the present study, we report tests of 57 model chemistry methods for calculating binding energies of 31 diverse van der Waals molecules arranged in five databases of noncovalent interaction energies. The model chemistries studied include wave function theory (WFT), density functional theory (DFT), and combined wave function-density-functional-theory (CWFDFT), and they include methods whose c...
متن کاملNoncovalent keystone interactions controlling biomembrane structure.
There is a biomedical need to develop molecular recognition systems that selectively target the interfaces of protein and lipid aggregates in biomembranes. This is an extremely challenging problem in supramolecular chemistry because the biological membrane is a complex dynamic assembly of multifarious molecular components with local inhomogeneity. Two simplifying concepts are presented as a fra...
متن کاملUnderstanding of Noncovalent Interactions Involving Organic Fluorine
Due to the unpredictable nature of organic fluorine in its participation in the formation of different supramolecular motifs which concomitantly influences the physicochemical properties of the compounds of interest, the study of noncovalent interactions involving organic fluorine will always be an expanding area of research amongst the scientific community. The participation of organic fluorin...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2013
ISSN: 0108-7673
DOI: 10.1107/s0108767313099194