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Literature DB >> 18449579

Application of the PM6 method to modeling the solid state.

Abstract

The applicability of the recently developed PM6 method for modeling various properties of a wide range of organic and inorganic crystalline solids has been investigated. Although the geometries of most systems examined were reproduced with good accuracy, severe errors were found in the predicted structures of a small number of solids. The origin of these errors was investigated, and a strategy for improving the method proposed.

Entities: CellLine Chemical Disease Species

Mesh：

Year: 2008 PMID： 18449579 PMCID： PMC2386531 DOI： 10.1007/s00894-008-0299-7

Source DB: PubMed Journal: J Mol Model ISSN： 0948-5023 Impact factor: 1.810

4 in total

1. 1,8-Bis(hexamethyltriaminophosphazenyl)naphthalene, HMPN: a superbasic bisphosphazene "proton sponge".

Authors: Volker Raab; Ekaterina Gauchenova; Alexei Merkoulov; Klaus Harms; Jörg Sundermeyer; Borislav Kovacević; Zvonimir B Maksić
Journal: J Am Chem Soc Date: 2005-11-16 Impact factor: 15.419

2. New polymorphs of ROY and new record for coexisting polymorphs of solved structures.

Authors: Shuang Chen; Ilia A Guzei; Lian Yu
Journal: J Am Chem Soc Date: 2005-07-13 Impact factor: 15.419

3. Crystal structure analysis of deamino-oxytocin: conformational flexibility and receptor binding.

Authors: S P Wood; I J Tickle; A M Treharne; J E Pitts; Y Mascarenhas; J Y Li; J Husain; S Cooper; T L Blundell; V J Hruby
Journal: Science Date: 1986-05-02 Impact factor: 47.728

4. Optimization of parameters for semiempirical methods V: modification of NDDO approximations and application to 70 elements.

Authors: James J P Stewart
Journal: J Mol Model Date: 2007-09-09 Impact factor: 1.810

4 in total

17 in total

1. A combined LS-SVM & MLR QSAR workflow for predicting the inhibition of CXCR3 receptor by quinazolinone analogs.

Authors: Antreas Afantitis; Georgia Melagraki; Haralambos Sarimveis; Panayiotis A Koutentis; Olga Igglessi-Markopoulou; George Kollias
Journal: Mol Divers Date: 2009-05-30 Impact factor: 2.943

2. Application of the PM6 method to modeling proteins.

Authors: James J P Stewart
Journal: J Mol Model Date: 2008-12-10 Impact factor: 1.810

3. Atomistic modeling of parylene-metal interactions for surface micro-structuring.

Authors: Alex V Vasenkov
Journal: J Mol Model Date: 2011-03-03 Impact factor: 1.810

4. Understanding weakly coordinating anions: tetrakis(pentafluorophenyl)borate paired with inorganic and organic cations.

Authors: Nadezhda A Andreeva; Vitaly V Chaban
Journal: J Mol Model Date: 2017-02-20 Impact factor: 1.810

Application of the PM6 method to modeling the solid state.

1. 1,8-Bis(hexamethyltriaminophosphazenyl)naphthalene, HMPN: a superbasic bisphosphazene "proton sponge".

2. New polymorphs of ROY and new record for coexisting polymorphs of solved structures.

3. Crystal structure analysis of deamino-oxytocin: conformational flexibility and receptor binding.

4. Optimization of parameters for semiempirical methods V: modification of NDDO approximations and application to 70 elements.

1. A combined LS-SVM & MLR QSAR workflow for predicting the inhibition of CXCR3 receptor by quinazolinone analogs.

2. Application of the PM6 method to modeling proteins.

3. Atomistic modeling of parylene-metal interactions for surface micro-structuring.

4. Understanding weakly coordinating anions: tetrakis(pentafluorophenyl)borate paired with inorganic and organic cations.

5. Solvation of the fluorine containing anions and their lithium salts in propylene carbonate and dimethoxyethane.

6. Stability of rolled-up GaAs nanotubes.

7. Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock.

8. Molecular modeling of the piezoelectric effect in the ferroelectric polymer poly(vinylidene fluoride) (PVDF).

9. Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials.

10. Sodium-ion electrolytes based on ionic liquids: a role of cation-anion hydrogen bonding.