Electronic structure and conformational properties of 1H-indole-3-acetic acid María C. Pérez SchmitAlicia H. JubertRosana M. Lobayan Original Paper 13 August 2010 Pages: 1227 - 1239
Experimental and computational studies indicate the mutation of Glu12 to increase the thermostability of oligomeric protease from Pyrococcus horikoshii Dongling ZhanWeiwei HanYan Feng Original Paper 15 August 2010 Pages: 1241 - 1249
Mechanistic investigation of the base-promoted cycloselenoetherification of pent-4-en-1-ol Marina D. RvovicVera M. DivacZorica M. Bugarčić Original Paper 15 August 2010 Pages: 1251 - 1257
Identification of ligand binding site on RXRγ using molecular docking and dynamics methods Peng ZhaoQing-hua LiaoJing Wei Original Paper 26 August 2010 Pages: 1259 - 1265
A MP2 and DFT study of the aromatic character of polyphosphaphospholes. Is the pyramidality the only factor to take into consideration? Daniela JosaAngeles Peña-GallegoEnrique M. Cabaleiro-Lago Original Paper 02 September 2010 Pages: 1267 - 1272
A PM6 study of Rhodopseudomonas Acidophila light harvesting center II B800 bacteriochlorophylls in representative protein environment Sina TüreliTereza Varnalı Original Paper 04 September 2010 Pages: 1273 - 1281
Comparative analysis of receptor binding by chicken and human interleukin-1β Chao-Sheng ChengWen-Shiang LuHsien-Sheng Yin Original Paper 05 September 2010 Pages: 1283 - 1294
Aromaticity balance, π-electron cooperativity and H-bonding properties in tautomerism of salicylideneaniline: the quantum theory of atoms in molecules (QTAIM) approach Hasan KarabıyıkResul SevinçekMuhittin Aygün Original Paper 05 September 2010 Pages: 1295 - 1309
Aromaticity in cyanuric acid Liliana Pérez-ManríquezArmando CabreraRoberto Salcedo Original Paper Open access 07 September 2010 Pages: 1311 - 1315
Theoretical studies on sulfanilamide and derivatives with antibacterial activity: conformational and electronic analysis Esteban G. Vega-HissiMatías F. AndradaFrancisco Tomás-Vert Original Paper 07 September 2010 Pages: 1317 - 1323
Preference for bridging versus terminal ligands in magnesium dimers Hadi LioeJonathan M. WhiteRichard A. J. O’Hair Original Paper 07 September 2010 Pages: 1325 - 1334
Kinetically stable high-energy isomers of C14H12 and C12H10N2 derived from cis-stilbene and cis-azobenzene Jon BakerKrzysztof Wolinski Original Paper Open access 14 September 2010 Pages: 1335 - 1342
Singular value decomposition analysis of the torsional angles of dopamine reuptake inhibitor GBR 12909 analogs: effect of force field and charges Deepangi PanditAnna FiorentinoCarol A. Venanzi Original Paper 14 September 2010 Pages: 1343 - 1351
Structural analysis of natural killer cell receptor protein 1 (NKR-P1) extracellular domains suggests a conserved long loop region involved in ligand specificity Žofie SovováVladimír Kopecký Jr.Rüdiger Ettrich Original Paper 14 September 2010 Pages: 1353 - 1370
Electronic structure and PCA analysis of covalent and non-covalent acetylcholinesterase inhibitors Érica Cristina Moreno NascimentoJoão B. L. Martins Original Paper 14 September 2010 Pages: 1371 - 1379
Theoretical studies and vibrational spectra of 1H-indole-3-acetic acid. Exploratory conformational analysis of dimeric species Rosana Maria LobayanMaría Celia Pérez SchmitArturo Vitale Original Paper 14 September 2010 Pages: 1381 - 1392
How many hydrogen-bonded α-turns are possible? Anette SchreiberPeter SchrammHans-Jörg Hofmann Original Paper 15 September 2010 Pages: 1393 - 1400
Docking of the alkaloid geissospermine into acetylcholinesterase: a natural scaffold targeting the treatment of Alzheimer’s disease Jocley Queiroz AraújoJosélia Alencar LimaMagaly Girão Albuquerque Original Paper 16 September 2010 Pages: 1401 - 1412
A comparative study of one- and two-photon absorption properties of pyrene and perylene diimide derivatives Xiao-Ting LiuYang ZhaoJi-Kang Feng Original Paper 16 September 2010 Pages: 1413 - 1425
Sigma- and pi- electron structure of aza-azoles Tadeusz M. KrygowskiWojciech P. OziminskiChristopher A. Ramsden Original Paper 17 September 2010 Pages: 1427 - 1433
Hybridization-displaced charges for amino-acids: a new model using two point charges per atom along with bond-center charges Neha AgnihotriP. C. Mishra Original Paper 19 September 2010 Pages: 1435 - 1444
The binding properties of the H5N1 influenza virus neuraminidase as inferred from molecular modeling Michal RaabIgor Tvaroška Original Paper 19 September 2010 Pages: 1445 - 1456
Molecular dynamics study of solvation effect on diffusivity changes of DNA fragments Kentaro DoiTakamasa UemuraSatoyuki Kawano Original Paper 19 September 2010 Pages: 1457 - 1465
Arginine interactions with anatase TiO2 (100) surface and the perturbation of 49Ti NMR chemical shifts – a DFT investigation: relevance to Renu-Seeram bio solar cell Rainer KochAndrew S. LiptonVenkatesan Renugopalakrishnan Original Paper Open access 21 September 2010 Pages: 1467 - 1472
Integrating computational and mixture-based screening of combinatorial libraries Austin B. YongyeClemencia PinillaKarina Martínez-Mayorga Original Paper 21 September 2010 Pages: 1473 - 1482
Rational questing for potential novel inhibitors of FabK from Streptococcus pneumoniae by combining FMO calculation, CoMFA 3D-QSAR modeling and virtual screening Qingye ZhangChan YuZiniu Yu Original Paper 23 September 2010 Pages: 1483 - 1492
Simulation on the structure of pig liver esterase Daniel HasenpuschUwe T. BornscheuerWalter Langel Original Paper 24 September 2010 Pages: 1493 - 1506
Theoretical studies on nitrogen rich energetic azoles Vikas Dasharath GhuleRadhakrishnan SarangapaniSurya P. Tewari Original Paper 25 September 2010 Pages: 1507 - 1515
Calculation of multicenter electric field gradient integrals over Slater-type orbitals using unsymmetrical one-range addition theorems Israfil I. GuseinovNurşen Seçkin Görgün Original Paper 25 September 2010 Pages: 1517 - 1524
On the molecular mechanisms of the acid-induced dissociation of hydroxy-apatite in water Oliver HochreinDirk Zahn Original Paper 01 October 2010 Pages: 1525 - 1528
Erratum to: Structure and dynamics of the influenza A M2 Channel: a comparison of three structures Hadas LeonovIsaiah T. Arkin Erratum 01 September 2010 Pages: 1529 - 1529