Molecular-docking-guided 3D-QSAR studies of substituted isoquinoline-1,3-(2H,4H)-diones as cyclin-dependent kinase 4 (CDK4) inhibitors Xiao-Yun LuYa-Dong ChenQi-Dong You Original Paper 20 June 2009 Pages: 163 - 173
Variation of reaction dynamics for OH hydrogen abstraction from glycine between ab initio levels of theory Ren-Jie LinChen-Chang WuFeng-Yin Li Original Paper 21 June 2009 Pages: 175 - 182
Structural analysis and the effect of cyclo(His–Pro) dipeptide on neurotoxins—a dynamics and density functional theory study Angamuthu AbiramPonmalai Kolandaivel Original Paper 25 June 2009 Pages: 193 - 202
An analysis of hydrophobic interactions of thymidylate synthase with methotrexate: Free energy calculations involving mutant and native structures bound to methotrexate Ramirededy Nageswara ReddyRavichandra Reddy MutyalaMutyala Rami Reddy Original Paper 28 June 2009 Pages: 203 - 209
Superimposition of protein structures with dynamically weighted RMSD Di WuZhijun Wu Original Paper 01 July 2009 Pages: 211 - 222
Mg-Al layered double hydroxide intercalated with porphyrin anions: molecular simulations and experiments Petr KovářMiroslav PospíšilFrantišek Kovanda Original Paper 03 July 2009 Pages: 223 - 233
Density functional computational studies on (E)-2-[(2-Hydroxy-5-nitrophenyl)-iminiomethyl]-4-nitrophenolate Hasan TanakMetin Yavuz Original Paper 03 July 2009 Pages: 235 - 241
Cation recognition of thiacalix[2]thianthrene and p-tert-butylthiacalix[2]thianthrene and their conformers and complexes with Zn(II), Cd(II) and Hg(II): a theoretical investigation Saowapak KaenkaewOrnchuree Sae-KhowVithaya Ruangpornvisuti Original Paper 09 July 2009 Pages: 243 - 253
A study on the interaction between 5-Methyluridine and human serum albumin using fluorescence quenching method and molecular modeling Feng-Ling CuiYing-Hua YanXiao-Jun Yao Original Paper 09 July 2009 Pages: 255 - 262
In silico QSAR studies of anilinoquinolines as EGFR inhibitors Farhan Ahmad PashaMuhammad MuddassarSeung Joo Cho Original Paper 10 July 2009 Pages: 263 - 277
Evolutionary trace analysis of CYP51 family: implication for site-directed mutagenesis and novel antifungal drug design Chunquan ShengShuanghong ChenWannian Zhang Original Paper 11 July 2009 Pages: 279 - 284
Efficient conformational sampling of multiconformational cyclic molecules: application to 1,4,7,10,13-Pentaoxacyclopentadecane Bulusu JagannadhKondalu R. Dharshna PriyaGopiparthi Kranthi Sri Original Paper 11 July 2009 Pages: 285 - 290
An experimental and theoretical approach to the molecular structure of 2-{4-[3-(2,5-dimethylphenyl)-3-methylcyclobutyl]thiazol-2-yl}isoindoline-1,3-dione Namık ÖzdemirMuharrem DinçerAlaaddin Çukurovalı Original Paper 12 July 2009 Pages: 291 - 302
Molecule design and screening of novel unsymmetrical zinc phthalocyanine sensitizers for dye-sensitized solar cells Hongji CuiRuimin MaXianxi Zhang Original Paper 15 July 2009 Pages: 303 - 310
Cancer-relevant biochemical targets of cytotoxic Lonchocarpus flavonoids: A molecular docking analysis Caitlin E. CassidyWilliam N. Setzer Original Paper 15 July 2009 Pages: 311 - 326
Factor analysis of microbiological activity data and structural parameters of antibacterial quinolones Marcin KobaTomasz BączekKatarzyna Koba Original Paper 15 July 2009 Pages: 327 - 335
Theoretical description of bonding in cis-W(CO)4(piperidine)2 and its dimer Mariusz P. MitorajArtur Michalak Original Paper 15 July 2009 Pages: 337 - 342
Theoretical characterization of SOME amides and esters DERIVATIVES of valproic acid Nieves C. ComelliPatricio FuentealbaAlicia H. Jubert Original Paper 16 July 2009 Pages: 343 - 359
3D-QSAR study of c-Src kinase inhibitors based on docking Ran CaoNa MiHuabei Zhang Original Paper 17 July 2009 Pages: 361 - 375
Meta-heuristics on quantitative structure-activity relationships: study on polychlorinated biphenyls Lorentz JäntschiSorana D. BolboacăRadu E. Sestraş Original Paper 17 July 2009 Pages: 377 - 386