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- CHELPG abstract "CHELPG (CHarges from Electrostatic Potentials using a Grid-based method) is anatomic 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.The charge calculation methods based on fitting of molecular electrostatic potential (MESP) (including CHELPG) are not well-suitable for the treatment of larger systems, where some of the innermost atoms are located far away from the points at which the MESP is computed. In such a situation, variations of the innermost atomic charges will not lead to significant changes of the MESP outside of the molecule, which means accurate values for the innermost atomic charges are not well-determined by the MESP outside of the molecule. It should be remembered that atomic charges depend on the molecular conformation. The representative atomic charges for flexible molecules hence should be computed as average values over several molecular conformations. A number of alternative MESP charge schemes have been developed, such as those employing Connolly surfaces or geodesic point selection algorithms, in order to improve rotational invariance by increasing the point selection density and reducing anisotropies in the sampled points on the MESP surface.CHELPG charges can be computed using the popular ab initio quantum chemical packages such as Gaussian, GAMESS-US and ORCA.".
- CHELPG wikiPageID "21614781".
- CHELPG wikiPageLength "3387".
- CHELPG wikiPageOutDegree "14".
- CHELPG wikiPageRevisionID "663132855".
- CHELPG wikiPageWikiLink Ab_initio.
- CHELPG wikiPageWikiLink Accessible_surface_area.
- CHELPG wikiPageWikiLink Category:Computational_chemistry.
- CHELPG wikiPageWikiLink Category:Quantum_chemistry.
- CHELPG wikiPageWikiLink Category:Theoretical_chemistry.
- CHELPG wikiPageWikiLink Conformational_isomerism.
- CHELPG wikiPageWikiLink Electric_potential.
- CHELPG wikiPageWikiLink GAMESS_(US).
- CHELPG wikiPageWikiLink Gaussian_(software).
- CHELPG wikiPageWikiLink List_of_quantum_chemistry_and_solid-state_physics_software.
- CHELPG wikiPageWikiLink Molecule.
- CHELPG wikiPageWikiLink ORCA_(Quantum_Chemistry_Program).
- CHELPG wikiPageWikiLink Partial_charge.
- CHELPG wikiPageWikiLink Rotational_invariance.
- CHELPG wikiPageWikiLinkText "CHELPG".
- CHELPG wikiPageUsesTemplate Template:Chemistry-stub.
- CHELPG wikiPageUsesTemplate Template:Reflist.
- CHELPG subject Category:Computational_chemistry.
- CHELPG subject Category:Quantum_chemistry.
- CHELPG subject Category:Theoretical_chemistry.
- CHELPG hypernym Scheme.
- CHELPG type Organisation.
- CHELPG type Mechanic.
- CHELPG comment "CHELPG (CHarges from Electrostatic Potentials using a Grid-based method) is anatomic 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.The charge calculation methods based on fitting of molecular electrostatic potential (MESP) (including CHELPG) are not well-suitable for the treatment of larger systems, where some of the innermost atoms are located far away from the points at which the MESP is computed. ".
- CHELPG label "CHELPG".
- CHELPG sameAs Q5090018.
- CHELPG sameAs CHELPG.
- CHELPG sameAs m.05mvgt8.
- CHELPG sameAs Q5090018.
- CHELPG wasDerivedFrom CHELPG?oldid=663132855.
- CHELPG isPrimaryTopicOf CHELPG.