3D QSAR pharmacophore model based on diverse IKKβ inhibitors Shanthi NagarajanAsif AhmedAe Nim Pae Original Paper 25 April 2010 Pages: 209 - 218
Homology modeling, molecular dynamic simulation and docking studies of cyclin dependent kinase 1 Lei ZhangHuawei ZhuMinyong Li Original Paper 26 April 2010 Pages: 219 - 226
A force field for dynamic Cu-BTC metal-organic framework Lei ZhaoQingyuan YangDahuan Liu Original Paper 28 April 2010 Pages: 227 - 234
Density functional theory study on (LiNH2)n (n = 1–5) clusters Su-Qin ZhouSu-Min ZhouXue-Hai Ju Original Paper 29 April 2010 Pages: 235 - 242
Interaction between alkaline earth cations and oxo-ligands. DFT study of the affinity of the Ca2+ cation for carbonyl ligands Leonardo Moreira da CostaJosé Walkimar de Mesquita CarneiroLilian Weitzel Coelho Paes Original Paper 30 April 2010 Pages: 243 - 249
Insight into residues involved in the structure and function of the breast cancer associated protein human gamma synuclein Panneerselvam ManivelJayaraman MuthukumaranRamadas Krishna Original Paper 02 May 2010 Pages: 251 - 263
Virtual screening of specific chemical compounds by exploring E.coli NAD+-dependent DNA ligase as a target for antibacterial drug discovery Bashir Akhlaq AkhoonShishir K GuptaShailendra K Gupta Original Paper 05 May 2010 Pages: 265 - 273
The studies on the aromaticity of fullerenes and their holmium endohedral compounds Bisheng TanRufang PengXinping Long Original Paper 05 May 2010 Pages: 275 - 279
Electronic properties of neuroleptics: ionization energies of benzodiazepines Salvatore MillefioriAndrea Alparone Original Paper 06 May 2010 Pages: 281 - 287
The effect of calciums on molecular motions of proteinase K Shu-Qun LiuYan TaoKe-Qin Zhang Original Paper 06 May 2010 Pages: 289 - 300
Molecular modeling studies of Fatty acyl-CoA synthetase (FadD13) from Mycobacterium tuberculosis—a potential target for the development of antitubercular drugs Nidhi JatanaSarvesh JangidNarayanan Latha Original Paper 08 May 2010 Pages: 301 - 313
A physical model for PDZ-domain/peptide interactions Kristian KaufmannNicole ShenJens Meiler Original Paper Open access 12 May 2010 Pages: 315 - 324
Aqueous solubility of a diatomic molecule as a function of its size & electronegativity difference Kamal I. Al-Malah Original Paper 12 May 2010 Pages: 325 - 331
The binding modes and binding affinities of artemisinin derivatives with Plasmodium falciparum Ca2+-ATPase (PfATP6) Pradeep Kumar NaikMani SrivastavaHarvinder Singh Original Paper 12 May 2010 Pages: 333 - 357
QSAR, DFT and quantum chemical studies on the inhibition potentials of some carbozones for the corrosion of mild steel in HCl Nnabuk O. EddyBenedict I. Ita Original Paper 14 May 2010 Pages: 359 - 376
The effect of Li+ on GSK-3 inhibition: Molecular dynamics simulation Hao SunYong-jun JiangJian-wei Zou Original Paper 16 May 2010 Pages: 377 - 381
Docking study and binding free energy calculation of poly (ADP-ribose) polymerase inhibitors Kazuki OhnoTakashi MitsuiMasaya Orita Original Paper 18 May 2010 Pages: 383 - 389
Identification of folding preferences of cleavage junctions of HIV-1 precursor proteins for regulation of cleavability Hirotaka OdeMasaru YokoyamaHironori Sato Original Paper 18 May 2010 Pages: 391 - 399
Analysis of structural water and CH···π interactions in HIV-1 protease and PTP1B complexes using a hydrogen bond prediction tool, HBPredicT Joshy P. YesudasFareed Bhasha SayyedCherumuttathu H. Suresh Original Paper 19 May 2010 Pages: 401 - 413