DFT study of a series of crown-4 ethers and their selectivity trend for alkali metal cations: Li+ and Na+ Hui HouXingye ZengXiaoping Liu Original Paper 13 November 2008 Pages: 105 - 111
An interrupted beta-propeller and protein disorder: structural bioinformatics insights into the N-terminus of alsin Dinesh C. SoaresPaul N. BarlowRebecca S. Devon Original Paper 21 November 2008 Pages: 113 - 122
The molecular properties of heterocyclic and homocyclic hydrogen-bonded complexes evaluated by DFT calculations and AIM densities Boaz G. OliveiraRegiane C. M. U. AraújoMozart N. Ramos Original Paper 27 November 2008 Pages: 123 - 131
Molecular dynamic simulations of the metallo-beta-lactamase from Bacteroides fragilis in the presence and absence of a tight-binding inhibitor Freddie R. Salsbury Jr.Michael W. CrowderJames J. A. Huntley Original Paper 28 November 2008 Pages: 133 - 145
Structural studies of shikimate dehydrogenase from Bacillus anthracis complexed with cofactor NADP Guy Barros BarcellosRafael Andrade CaceresWalter Filgueira de Azevedo Jr. Original Paper 29 November 2008 Pages: 147 - 155
Structures and electron affinities of triatomic molecules consisting of Al, P and X (X = B, Al, Ga; C, Si, Ge; N, P, As; O, S and Se) Tuoping HuCongjie ZhangWenhong Jia Original Paper 29 November 2008 Pages: 157 - 163
A disulfide linked model of the complement protein C8γ complexed with C8α indel peptide Athanassios Stavrakoudis Original Paper 02 December 2008 Pages: 165 - 171
Modeling of Escherichia coli Endonuclease V structure in complex with DNA Karolina A. MajorekJanusz M. Bujnicki Original Paper Open access 29 November 2008 Pages: 173 - 182
Elucidation of binding mode and three dimensional quantitative structure–activity relationship studies of a novel series of protein kinase B/Akt inhibitors M. MuddassarF. A. PashaS. J. Cho Original Paper 29 November 2008 Pages: 183 - 192
Accessible haptic technology for drug design applications Nicola ZontaIan J. GrimsteadAndrea Brancale Original Paper 02 December 2008 Pages: 193 - 196
A theoretical investigation of cytotoxic activity of celastroid triterpenoids William N. Setzer Original Paper 02 December 2008 Pages: 197 - 201
Phylogenetic analysis, homology modelling, molecular dynamics and docking studies of caffeoyl–CoA-O- methyl transferase (CCoAOMT 1 and 2) isoforms isolated from subabul (Leucaena leucocephala) Nataraj Sekhar PagadalaManish ArhaP. B. Kavi Kishor Original Paper 02 December 2008 Pages: 203 - 221