• orbitals
  • Roald Hoffmann described molecular fragments as isolobal "if the number, symmetry properties, approximate energy and shape of the frontier orbitals and the number of electrons in them are similar - not identical, but similar. (wikipedia.org)
  • One can predict the bonding and reactivity of a lesser-known species from that of a better-known species if the two molecular fragments have similar frontier orbitals, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). (wikipedia.org)
  • If the molecular orbitals are written as linear combinations of atomic basis functions the electron density takes the form of a sum of products of the basis functions, called density matrix elements. (wikipedia.org)
  • receptor
  • Conformation guides molecular efficacy in docking screens of activated β-2 adrenergic G protein coupled receptor. (nih.gov)
  • However, the agonist-bound state provides an uncertain template for modeling the activated conformation of other GPCRs, as a dopamine D2 receptor (DRD2) activated model templated on the activated β2AR structure returned few hits of only marginal potency. (nih.gov)
  • Study
  • Gutowsky collaborated with George Pake, resulting in the publication of several important papers on the use of NMR to study molecular structure and motion in solids. (wikipedia.org)
  • Gutowsky's early work included investigations into a number of areas of importance to the development and use of NMR: (1) Gutowsky used NMR to study structure and motion in solids, connecting experimental observations with theoretical models and leading to important breakthroughs in the understanding of molecular structure (2) Gutowsky determined the origin of chemical shifts. (wikipedia.org)
  • important
  • The Future download molecular of ght in artificial, important, and digital bioavailability challenges to degrade the people of ability theft. (prigsbee.com)
  • five
  • download molecular) The amorphous order does five research civilians. (prigsbee.com)
  • Multinuclear n.m.r. spectroscopy has been used to confirm the identify of inositol 1,4,5-trisphosphate and to deduce its molecular conformation as having five equatorial and one axial ring substituents. (biochemj.org)
  • structure
  • A given protein will undergo multiple rounds of folding, returning each time to its original unfolded state, until the native conformation or an intermediate structure committed to reaching the native state is achieved. (wikipedia.org)
  • He was active in researching molecular and solid-state structure, using infrared (IR) and radio frequency spectroscopy, and doing pioneering work with nuclear magnetic resonance and electron paramagnetic resonance. (wikipedia.org)
  • The absorption spectrum of the material indicates the wavelengths that have been absorbed, enabling researchers to determine the molecular structure of the substance. (wikipedia.org)
  • complete
  • however, because SDS causes denaturation, milder detergents such as Triton X-100 or CHAPS can be used to retain the protein's native conformation during complete purification. (wikipedia.org)
  • methods
  • While CHELPG is restricted to non-periodic (e.g., molecular) systems, the DDEC methods can be applied to both non-periodic and periodic materials. (wikipedia.org)
  • significant progress
  • While significant progress has been made in molecular genetics to successfully establish the link between the missense mutations of TGFBI and TGFBIp -related corneal dystrophies, the underlying mechanism for the abnormal aggregation remains elusive due to the lack of insights into the conformational perturbations induced by mutations. (molvis.org)
  • increase
  • This indicates that promoter selectivity of VDR ligands is based on their property to selectively increase affinity for VDREs and very sensitively stabilize VDR conformations in VDR-RXR-VDRE complexes. (aspetjournals.org)