Topological insights in polynuclear Ni/Na coordination clusters derived from a schiff base ligand

This article presents the syntheses, crystal structures, topological features and magnetic properties of two NiII/NaI coordination clusters (CCs) formulated [NiII3Na(L1)3(HL1 (MeOH)2] (1) and [NiII6Na(L1)5(CO3)(MeO (MeOH)3(H2O)3]·4(MeOH) 2(H2O) [2 4(MeOH) 2(H2O)] where H2L1 is the semi rigid Schiff base ligand (E)-2-(2-hydroxy-3 methoxybenzylideneamino)-phenol). Compound 1 possesses a rare NiII3NaI cubane (3M4-1) topology and compound 2 is the first example in polynuclear Ni/Na chemistry that exhibits a 2,3,4M7-1 topology

Trends in template/fragment-free protein structure prediction

Predicting the structure of a protein from its amino acid sequence is a long-standing unsolved problem in computational biology. Its solution would be of both fundamental and practical importance as the gap between the number of known sequences and the number of experimentally solved structures widens rapidly. Currently, the most successful approaches are based on fragment/template reassembly. Lacking progress in template-free structure prediction calls for novel ideas and approaches. This article reviews trends in the development of physical and specific knowledge-based energy functions as well as sampling techniques for fragment-free structure prediction. Recent physical- and knowledge-based studies demonstrated that it is possible to sample and predict highly accurate protein structures without borrowing native fragments from known protein structures. These emerging approaches with fully flexible sampling have the potential to move the field forward