Influence of \( {\text{NH - }}{{\text{S}}^\gamma } \) bonding interactions on the structure and dynamics of metallothioneins Núria Romero-IsartBaldo OlivaMilan Vašák Original Paper 16 July 2009 Pages: 387 - 394
Quantum chemical studies on substitution effects within silyl group in the silylative coupling of olefins Adam KubasMarcin HoffmannBogdan Marciniec Original Paper 17 July 2009 Pages: 395 - 400
Docking studies on a refined human β2 adrenoceptor model yield theoretical affinity values in function with experimental values for R-ligands, but not for S-antagonists Marvin A. Soriano-UrsúaJosé G. Trujillo-FerraraJosé Correa-Basurto Original Paper 22 July 2009 Pages: 401 - 409
Anticancer activity of nucleoside analogues: A density functional theory based QSAR study Pubalee SarmahRamesh C. Deka Original Paper 21 July 2009 Pages: 411 - 418
McVol - A program for calculating protein volumes and identifying cavities by a Monte Carlo algorithm Mirco S. TillG. Matthias Ullmann Original Paper 22 July 2009 Pages: 419 - 429
Mechanistic study of palladium-catalyzed telomerization of 1,3-butadiene with methanol Chun-Fang HuoRalf JackstellHaijun Jiao Original Paper 23 July 2009 Pages: 431 - 436
Combined DFT and NBO study on the electronic basis of Si···N-β-donor bond Bing YinYuanHe HuangYang Wang Original Paper 22 July 2009 Pages: 437 - 446
Experimental and DFT computational studies on 5-benzyl-4-(3,4-dimethoxyphenethyl)-2H-1,2,4-triazol-3(4H)-one Hasan TanakYavuz KöysalKemal Sancak Original Paper 22 July 2009 Pages: 447 - 457
Insights into drug resistance of mutations D30N and I50V to HIV-1 protease inhibitor TMC-114: Free energy calculation and molecular dynamic simulation Jianzhong ChenShaolong ZhangQinggang Zhang Original Paper 24 July 2009 Pages: 459 - 468
Theoretical investigation of CdSe clusters: influence of solvent and ligand on nanocrystals Shuhong XuChunlei WangYiping Cui Original Paper 28 July 2009 Pages: 469 - 473
Homology modeling and atomic level binding study of Leishmania MAPK with inhibitors Mahendra AwaleVivek KumarC. Gopi Mohan Original Paper 02 August 2009 Pages: 475 - 488
Simulation of structural and functional properties of mevalonate diphosphate decarboxylase (MVD) Samantha WeerasingheRanil Samantha Dassanayake Original Paper 04 August 2009 Pages: 489 - 498
Theoretical studies on metal porphyrin halides: geometrical parameters and nonlinear optical responses Mehdi Asghari-KhiaviFeryal Safinejad Original Paper 06 August 2009 Pages: 499 - 503
Phosphane-stabilized gold clusters: investigation of the stability of [Au13(PMe2Ph)10Cl2]3+ Jia LiShu-Guang Wang Original Paper 07 August 2009 Pages: 505 - 512
Computational and QSAR study of the alkylnaphthyl ketones adsorption on silver-ion stationary phase Igor A. LevandovskiyTatyana E. ShubinaAndrey A. Fokin Original Paper 09 August 2009 Pages: 513 - 522
Molecular orbital evaluation of charge flow dynamics in natural pigments based photosensitizers Thekinneydath Rajan HeeraLouis Cindrella Original Paper 11 August 2009 Pages: 523 - 533
Molecular interactions between mitochondrial membrane proteins and the C-terminal domain of PB1-F2: an in silico approach Mohd DanishuddinShahper N. KhanAsad U. Khan Original Paper 11 August 2009 Pages: 535 - 541
Molecular dynamics studies of a hexameric purine nucleoside phosphorylase Fernando Berton ZanchiRafael Andrade CaceresWalter Filgueira de Azevedo Jr. Original Paper 11 August 2009 Pages: 543 - 550
The tri–μ–hydrido–bis[(η5–C5Me5)aluminum(III)] theoretical study, the assets of sandwiched M2H3 (M of 13th group elements) stability Abdeladim GuermouneAl Mokhtar LamsabhiGabriel Merino Original Paper 12 August 2009 Pages: 551 - 557
Neighboring group stabilization by σ-holes Richard A. J. O’HairCraig M. WilliamsTimothy Clark Original Paper 15 August 2009 Pages: 559 - 565
Polarizability rescaling and atom-based Thole scaling in the CHARMM Drude polarizable force field for ethers Christopher M. BakerAlexander D. MacKerell Jr. Original Paper 25 August 2009 Pages: 567 - 576
Experimental and quantum chemical calculational studies on 2-[(4-Fluorophenylimino)methyl]-3,5-dimethoxyphenol Hasan TanakAyşen AğarMetin Yavuz Original Paper 25 August 2009 Pages: 577 - 587
A B3LYP and MP2 theoretical investigation into host-guest interaction between calix[4]arene and Li+ or Na+ Duan-lin CaoFu-de RenShu-sen Chen Original Paper 25 August 2009 Pages: 589 - 598
Trm13p, the tRNA:Xm4 modification enzyme from Saccharomyces cerevisiae is a member of the Rossmann-fold MTase superfamily: prediction of structure and active site Karolina L. Tkaczuk Short Comments 22 August 2009 Pages: 599 - 606
