The structure and stability of B36N36 cages: a computational study Hai-Shun WuXiao-Hong XuHaijun Jiao Original Paper 19 October 2005 Pages: 1 - 8
Molecular modeling of the intercalation of porphyrins into α-zirconium phosphate Haiyan WangDaxiong HanKean Li Original Paper 27 July 2005 Pages: 9 - 15
Design of europium(III) complexes with high quantum yield Ricardo O. FreireFabiana R. Gonçalves e. SilvaNivan B. da Costa. Jùnior Original Paper 26 July 2005 Pages: 16 - 23
Prediction of glass transition temperatures of OLED materials using topological indices Jie XuBiao Chen Original Paper 16 August 2005 Pages: 24 - 33
Lysozyme dimerization: brownian dynamics simulation Elena Ermakova Original paper 18 August 2005 Pages: 34 - 41
Molecular models of protein kinase 6 from Plasmodium falciparum Karisa Karla ManhaniHelen Andrade ArcuriFernanda Canduri Original Paper 11 August 2005 Pages: 42 - 48
Molecular dynamics simulations of bovine rhodopsin: influence of protonation states and different membrane-mimicking environments Birgit SchlegelWolfgang SipplHans-Dieter Höltje Original Paper 25 October 2005 Pages: 49 - 64
A QSPR treatment for the thermal stabilities of second-order NLO chromophore molecules Jie XuBin GuoQijin Zhang Original paper 21 October 2005 Pages: 65 - 75
Identification and in silico analysis of a new group of double-histone fold-containing proteins Claudio GrecoElena SaccoLuca De Gioia Original paper 25 October 2005 Pages: 76 - 84
Interactions in pseudorotoxanes based on crown ether-secondary ammonium motifs. A theoretical study Carlos RameroPatricia GuadarramaSerguei Fomine Original paper 12 August 2005 Pages: 85 - 92
On the existence of MHn species with M=Al, Ga and n=4, 5, 6. Computational study of structures, stabilities and bonding Jerzy MocKarolina BoberJarosław Panek Original paper 14 September 2005 Pages: 93 - 100
Comparison between Generalized-Born and Poisson–Boltzmann methods in physics-based scoring functions for protein structure prediction Matthew C. LeeRong YangYong Duan Original paper 12 August 2005 Pages: 101 - 110
Anharmonic compression of the glitter lattice Michael J. BucknumEduardo A. Castro Original Paper 04 November 2005 Pages: 111 - 124