Chiral gold(I) vs chiral silver complexes as catalysts for the enantioselective synthesis of the second generation GSK-hepatitis C virus inhibitor

• María Martín-Rodríguez,
• Carmen Nájera,
• José M. Sansano,
• Abel de Cózar and
• Fernando P. Cossío

Beilstein J. Org. Chem. 2011, 7, 988–996, doi:10.3762/bjoc.7.111

• core effective potential (ECP) [51] basis set. UFF [52] molecular mechanics force field was employed in the low-level layer. Thermal corrections of Gibbs free energies were computed at the same level of theory and were not scaled. All stationary points were characterized by harmonic analysis. Reactant

(Pseudo)amide-linked oligosaccharide mimetics: molecular recognition and supramolecular properties

• José L. Jiménez Blanco,
• Fernando Ortega-Caballero,
• Carmen Ortiz Mellet and
• José M. García Fernández

Beilstein J. Org. Chem. 2010, 6, No. 20, doi:10.3762/bjoc.6.20

• molecular mechanics [49]. These studies identified a left-handed helical secondary structure for the 6-deoxy-L-altro-oxetane hexamer and a right-handed helical structure for the D-arabino-configured oxetane hexamer 21 (having the opposite absolute configuration at C-2 and C-3) stabilised in both instances

Size selective recognition of small esters by a negative allosteric hemicarcerand

• Holger Staats and
• Arne Lützen

Beilstein J. Org. Chem. 2010, 6, No. 10, doi:10.3762/bjoc.6.10

• Molecular mechanics studies (MMFF force field, Spartan 08) indicate that 2 offers only a very small cavity surrounded by rather non-polar acetal and aryl groups for the encapsulation of a small non-polar substrate via dispersive interactions. Unfortunately, 2 is soluble only in rather non-polar solvents

[3.3]Dithia-bridged cyclophanes featuring a thienothiophene ring: synthesis, structures and conformational analysis

• Sabir H. Mashraqui,
• Yogesh Sanghvikar,
• Shailesh Ghadhigaonkar,
• Sukeerthi Kumar,
• Auke Meetsma and
• Elise Trân Huu Dâu

Beilstein J. Org. Chem. 2009, 5, No. 74, doi:10.3762/bjoc.5.74

• former slightly displaced from the center of the latter. In order to evaluate the energy minimized conformations for 11, we performed the conformational analysis by random search Monte Carlo method [33] and optimized by PRCG Conjugated Gradient molecular mechanics minimization using the Macromodel