• Molecule
  • Experimental techniques are able to estimate distances between pairs of atoms of a given molecule, and the problem becomes the one of identifying the three-dimensional conformation of the molecule, i.e. the positions of all its atoms. (wikipedia.org)
  • CHELPG (CHarges from ELectrostatic Potentials using a Grid-based method) is an atomic charge calculation scheme developed by Breneman and Wiberg, in which atomic charges are fitted to reproduce the molecular electrostatic potential (MESP) at a number of points around the molecule. (wikipedia.org)
  • Much like a compressed spring must be held in place to prevent release of its potential energy, a molecule can be held in an energetically unfavorable conformation by the bonds within that molecule. (wikipedia.org)
  • The molecule retains its molecular geometry as the frontier orbital points in the direction of the missing hydrogen atom. (wikipedia.org)
  • chemistry
  • The Founders Award of the Biophysical Society (2014) The 2013 Israel Chemical Society Gold Medal (2014) Arieh Warshel made major contributions in introducing computational methods for structure function correlation of biological molecules, pioneering and co-pioneering programs, methods and key concepts for detailed computational studies of functional properties of biological molecules using Cartesian-based force field programs, the combined Quantum Chemistry/Molecular mechanics (i.e. (wikipedia.org)
  • The isolobal principle (more formally known as the isolobal analogy) is a strategy used in organometallic chemistry to relate the structure of organic and inorganic molecular fragments in order to predict bonding properties of organometallic compounds. (wikipedia.org)
  • genetics
  • 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)
  • Chemical
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)