Lanthanide complex coordination polyhedron geometry prediction accuracies of ab initio effective core potential calculations Ricardo O. FreireGerd B. RochaAlfredo M. Simas Original paper 08 February 2006 Pages: 373 - 389
Investigation of the binding mode of (−)-meptazinol and bis-meptazinol derivatives on acetylcholinesterase using a molecular docking method Qiong XieYun TangZhui-Bai Qiu Original paper 11 January 2006 Pages: 390 - 397
QSAR for anti-malarial activity of 2-aziridinyl and 2,3-bis(aziridinyl)-1,4-naphthoquinonyl sulfonate and acylate derivatives Mohamed ZahouilyMohamed LazarA. Rayadh Original paper 09 December 2005 Pages: 398 - 405
Mesoscopic simulation study on a weakly charged block polyelectrolyte in aqueous solution Shi-Ling YuanXiu-Qing ZhangDong-Ju Zhang Original paper 16 December 2005 Pages: 406 - 410
Modeling study of the influences of the aromatic transitions and the local environment on the far-UV rotational strengths in TEM-1 β-lactamase Christo ChristovFrederik TielensMiroslav Mirazchiiski Original Paper 13 December 2005 Pages: 411 - 416
QSPR analysis for infinite dilution activity coefficients of organic compounds Kaido TämmPeeter Burk Original Paper 07 December 2005 Pages: 417 - 421
The effect of a tightly bound water molecule on scaffold diversity in the computer-aided de novo ligand design of CDK2 inhibitors Alfonso T. García-SosaRicardo L. Mancera Original paper 23 December 2005 Pages: 422 - 431
A molecular-dynamics simulation study of diffusion of a single model carbonic chain on a graphite (001) surface Hua YangZhong-Yuan LuChia-Chung Sun Original Paper 15 December 2005 Pages: 432 - 435
The environment of amide groups in protein–ligand complexes: H-bonds and beyond Simona CotestaMartin Stahl Original paper 13 December 2005 Pages: 436 - 444
Study on improving the selectivity of compounds that inhibit two PI3Ks (gamma and delta) Rong-Ren KuangFeng QianDong-Zhi Wei Original paper 11 January 2006 Pages: 445 - 452
Support-vector-machine classification of linear functional motifs in proteins Dariusz PlewczynskiAdrian TkaczLeszek Rychlewski Original Paper 10 December 2005 Pages: 453 - 461
A study on chirality in biomolecules: the effect of the exchange of l amino acids to d ones in Sso7d ribonuclease János J. LadikZsolt Szekeres Original paper 19 January 2006 Pages: 462 - 467
Characterization of protein matrix motions in the Rb. sphaeroides photosynthetic reaction center Ileana Stoica Original Paper 21 December 2005 Pages: 468 - 480
A theoretical model of Aquifex pyrophilus flagellin: implications for its thermostability V. Raghu Ram MalapakaBrian C. Tripp Original paper 13 January 2006 Pages: 481 - 493
Density functional computations of enantioselective alkynylation of aldehyde catalyzed by chiral zinc(II)-complexes Qingxi MengMing LiJinsheng Zhang Original paper 14 January 2006 Pages: 494 - 502
Reparameterized Austin Model 1 for quantitative structure–property relationships in liquid media Dimitar A. DobchevMati Karelson Original Paper 11 January 2006 Pages: 503 - 512
Prediction of polyamide properties using quantum-chemical methods and BP artificial neural networks Jinwei GaoXueye WangHanlu Wang Original Paper 11 January 2006 Pages: 513 - 520
Calculation of polyamides melting point by quantum-chemical method and BP artificial neural networks Jinwei GaoXueye WangHanlu Wang Original paper 14 January 2006 Pages: 521 - 527
An unusual feature of end-substituted model carbon (6,0) nanotubes Peter PolitzerJane S. MurrayZenaida Peralta-Inga Erratum 27 January 2006 Pages: 528 - 528