Structural determinants of imidacloprid-based nicotinic acetylcholine receptor inhibitors identified using 3D-QSAR, docking and molecular dynamics Qinfan LiXiangya KongYonghua Wang Review 26 November 2011 Pages: 2279 - 2289
Computational investigation of a new ion-pair receptor for calix[4]pyrrole Yong XiaXueye WangYi Liu Original Paper 01 October 2011 Pages: 2291 - 2299
Exploration of the valproic acid binding site on histone deacetylase 8 using docking and molecular dynamic simulations Jorge Antonio Bermúdez-LugoOscar Perez-GonzalezJose Correa-Basurto Original Paper 04 October 2011 Pages: 2301 - 2310
The structure, properties, and nature of unconventional π halogen bond in the complexes of Al 4 2- and halohydrocarbons Ran LiQingzhong LiWenzuo Li Original Paper 05 October 2011 Pages: 2311 - 2319
Size and chain length effects on structural behaviors of biphenylcyclohexane-based liquid crystal nanoclusters by a coarse-grained model Ming-Liang LiaoShin-Pon JuWei-Lin Huang Original Paper 06 October 2011 Pages: 2321 - 2331
Molecular modeling of temperature dependence of solubility parameters for amorphous polymers Xianping ChenCadmus YuanGuoqi Zhang Original Paper Open access 06 October 2011 Pages: 2333 - 2341
The H2 dissociation on the BN, AlN, BP and AlP nanotubes: a comparative study Javad BeheshtianHamed SoleymanabadiAli Ahmadi Original Paper 07 October 2011 Pages: 2343 - 2348
Molecular simulation of water removal from simple gases with zeolite NaA Éva CsányiZoltán HatóTamás Kristóf Original Paper 08 October 2011 Pages: 2349 - 2356
Theoretical investigation of the two-photon absorption properties of 3,6-bis(4-vinylpyridinium) carbazole derivatives—new biological fluorescent probes Ying SunYang ZhaoXiao-Qiang Yu Original Paper 12 October 2011 Pages: 2357 - 2367
Crystal structure, detonation performance, and thermal stability of a new polynitro cage compound: 2, 4, 6, 8, 10, 12, 13, 14, 15-nonanitro-2, 4, 6, 8, 10, 12, 13, 14, 15-nonaazaheptacyclo [5.5.1.13, 11. 15, 9] pentadecane Jian-ying ZhangHong-chen DuSan-jiu Ying Original Paper 12 October 2011 Pages: 2369 - 2376
Mapping multiple potential ATP binding sites on the matrix side of the bovine ADP/ATP carrier by the combined use of MD simulation and docking Daniele Di MarinoFrancesco OteriMattia Falconi Original Paper 12 October 2011 Pages: 2377 - 2386
Are formal oxidation states above one viable in cyclopentadienylcopper cyanides? Congzhi WangXiuhui ZhangHenry F. Schaefer III Original Paper 12 October 2011 Pages: 2387 - 2398
How to simulate affinities for host–guest systems lacking binding mode information: application to the liquid chromatographic separation of hexabromocyclododecane stereoisomers Vedat DurmazMarcus WeberRoland Becker Original Paper 12 October 2011 Pages: 2399 - 2408
DFT modeling, UV-Vis and IR spectroscopic study of acetylacetone-modified zirconia sol-gel materials Ivelina GeorgievaNina DanchovaNatasha Trendafilova Original Paper 12 October 2011 Pages: 2409 - 2422
Hydrogen storage in C3Ti complex using quantum chemical methods and molecular dynamics simulations Vijayanand KalamseNitin WadnerkarAjay Chaudhari Original Paper 12 October 2011 Pages: 2423 - 2431
First-principles molecular dynamics simulations of the H2O / Cu(111) interface Roger NadlerJavier Fernandez Sanz Original Paper 18 October 2011 Pages: 2433 - 2442
Theoretical studies on the structures and detonation properties of nitramine explosives containing benzene ring GuoZheng ZhaoMing Lu Original Paper 19 October 2011 Pages: 2443 - 2451
Aromatic character of heptafulvene and its complexes with halogen atoms Tadeusz M. KrygowskiWojciech P. OziminskiMichał K. Cyrański Original Paper 19 October 2011 Pages: 2453 - 2460
Polarization-induced σ-holes and hydrogen bonding Matthias HennemannJane S. MurrayTimothy Clark Original Paper 21 October 2011 Pages: 2461 - 2469
Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations Aneta BuczekTeobald KupkaMałgorzata A. Broda Original Paper 21 October 2011 Pages: 2471 - 2478
Molecular mechanics modeling of azobenzene-based photoswitches Patrick DuchsteinChristian NeissDirk Zahn Original Paper 28 October 2011 Pages: 2479 - 2482
Substituent effects on geometric and electronic properties of iron tetraphenylporphyrin: a DFT investigation Lu WeiYuanbin SheSuojiang Zhang Original Paper 28 October 2011 Pages: 2483 - 2491
Role of cationic size in the optical properties of the LiCl crystal surface: theoretical study Wael Salah Abdel HalimNoha AbdullahA. S. Shalabi Original Paper 28 October 2011 Pages: 2493 - 2500
Metastable region of phase diagram: optimum parameter range for processing ultrahigh molecular weight polyethylene blends Jing-Gang GaiYuan Zuo Original Paper 27 October 2011 Pages: 2501 - 2512
Pharmacophore modeling, molecular docking, QSAR, and in silico ADMET studies of gallic acid derivatives for immunomodulatory activity Dharmendra Kumar YadavFeroz KhanArvind Singh Negi Original Paper 27 October 2011 Pages: 2513 - 2525
The importance of secondary structure in determining CO2-protein binding patterns Michael L. DrummondAngela K. WilsonThomas R. Cundari Original Paper 27 October 2011 Pages: 2527 - 2541
Ab initio and DFT study of luminescent cyclometalated N-heterocyclic carbene organogold(III) complexes Baozhu YangQi ZhangHong-Xing Zhang Original Paper 27 October 2011 Pages: 2543 - 2551
Hit clustering can improve virtual fragment screening: CDK2 and PARP1 case studies Alexey A. ZeifmanVictor S. StroylovGhermes G. Chilov Original Paper 09 November 2011 Pages: 2553 - 2566
Comparative homology modeling of pyruvate dehydrogenase kinase isozymes from Xenopus tropicalis reveals structural basis for their subfunctionalization Alexander A. Tokmakov Original Paper 09 November 2011 Pages: 2567 - 2576
Conformational and stereoelectronic investigation of tryptamine. An AIM/NBO study Rosana M. LobayanMaría C. Pérez SchmitArturo Vitale Original Paper 11 November 2011 Pages: 2577 - 2588
Molecular dynamics simulation studies of betulinic acid with human serum albumin Chandramouli MalledaNavjeet AhalawatRajagopal Subramanyam Original Paper 11 November 2011 Pages: 2589 - 2597
Exploration of the binding of curcumin analogues to human P450 2C9 based on docking and molecular dynamics simulation Rongwei ShiYin WangXiaohua Lu Original Paper 12 November 2011 Pages: 2599 - 2611
An ONIOM investigation on anion recognition of alkali–metal complexes with diurea calix[4]arene receptor Pornpan ChanapiwatVithaya Ruangpornvisuti Original Paper 13 November 2011 Pages: 2613 - 2620
A QSAR study of radical scavenging antioxidant activity of a series of flavonoids using DFT based quantum chemical descriptors – the importance of group frontier electron density Ananda SarkarTapas Ranjan MiddyaAtish Dipnakar Jana Original Paper 13 November 2011 Pages: 2621 - 2631
Conserved water-mediated H-bonding dynamics of catalytic His159 and Asp158: insight into a possible acid–base coupled mechanism in plant thiol protease Tapas K. NandiHridoy R. BairagyaAsim K. Bera Original Paper 09 November 2011 Pages: 2633 - 2644
Aminoglycoside induced nephrotoxicity: molecular modeling studies of calreticulin-gentamicin complex Gururao HariprasadManoj KumarAlagiri Srinivasan Original Paper 16 November 2011 Pages: 2645 - 2652
A comparative study on the B12N12, Al12N12, B12P12 and Al12P12 fullerene-like cages Javad BeheshtianZargham BagheriAli Ahmadi Original Paper 16 November 2011 Pages: 2653 - 2658
Homology modeling and docking analyses of M. leprae Mur ligases reveals the common binding residues for structure based drug designing to eradicate leprosy Anusuya ShanmugamJeyakumar Natarajan Original Paper 19 November 2011 Pages: 2659 - 2672
Predicting functional residues of the Solanum lycopersicum aspartic protease inhibitor (SLAPI) by combining sequence and structural analysis with molecular docking Yasel GuerraPedro A. ValienteTirso Pons Original Paper 20 November 2011 Pages: 2673 - 2687
Structure and stability of kaolinite/TiO2 nanocomposite: DFT and MM computations Jonáš TokarskýPavla ČapkováJaroslav V. Burda Original Paper 20 November 2011 Pages: 2689 - 2698
Methane storage in homogeneous armchair open-ended single-walled boron nitride nanotube triangular arrays: a grand canonical Monte Carlo simulation study Sayyed Jalil MahdizadehSayyed Faramarz Tayyari Original Paper 20 November 2011 Pages: 2699 - 2708
Quantum chemical modeling study of adsorption of benzoic acid on anatase TiO2 nanoparticles Hilal S. Wahab Original Paper 25 November 2011 Pages: 2709 - 2716
Exploration of conformational transition in the aryl-binding site of human FXa using molecular dynamics simulations Jing-Fang WangPei HaoXuan Li Original Paper 25 November 2011 Pages: 2717 - 2725
Quantum mechanical studies of lincosamides Katarzyna Kulczycka-MierzejewskaJoanna TrylskaJoanna Sadlej Original Paper Open access 25 November 2011 Pages: 2727 - 2740
Dimensionality reduction in computational demarcation of protein tertiary structures Rajani R. JoshiPriyabrata R. PanigrahiReshma N. Patil Original Paper 25 November 2011 Pages: 2741 - 2754
Structural and electronic properties of 4H-cyclopenta[2,1-b,3;4-b′]dithiophene S-oxide (BTO) derivatives with an S, S=O, O, SiH2, or BH2 bridge: semi-empirical and DFT study Semire BanjoOdunola Olusegun AyobamiAdejoro Isaiah Ajibade Original Paper 25 November 2011 Pages: 2755 - 2760
Accurate prediction of the binding free energy and analysis of the mechanism of the interaction of replication protein A (RPA) with ssDNA Claudio CarraFrancis A. Cucinotta Original Paper 25 November 2011 Pages: 2761 - 2783
Effect of the thermostat in the molecular dynamics simulation on the folding of the model protein chignolin Carlos A. FuzoLéo Degrève Original Paper 25 November 2011 Pages: 2785 - 2794
A specific pharmacophore model of sodium-dependent glucose co-transporter 2 (SGLT2) inhibitors Chunlei TangXiaoyun ZhuWenlong Huang Original Paper 27 November 2011 Pages: 2795 - 2804
Harmonic force field for nitro compounds Edson P. BellidoJorge M. Seminario Original Paper 27 November 2011 Pages: 2805 - 2811