Molecular dynamics simulations of the growth of poly(chloro-para-xylylene) films Artur GieldonCezary CzaplewskiMaciej Bobrowski Review Open access 06 May 2011 Pages: 2725 - 2733
Density-functional study on the equilibria in the ThDP activation Eduardo J. DelgadoJoel B. AldereteGonzalo A. Jaña Original Paper 11 May 2011 Pages: 2735 - 2739
From sequence to 3D structure of hyperbranched molecules: application to surface modified PAMAM dendrimers Teresa S. BarataSteve BrocchiniMire Zloh Original Paper 29 January 2011 Pages: 2741 - 2749
Initial reactions of methyl-nitramine confined inside armchair (5,5) single-walled carbon nanotube Luoxin WangChanghai YiWeilin Xu Original Paper 29 January 2011 Pages: 2751 - 2758
DFT investigation of the thermodynamics and mechanism of electrophilic chlorination and iodination of arenes Victor D. FilimonovOleg Kh PoleshchukGernot Frenking Original Paper 29 January 2011 Pages: 2759 - 2771
Adsorption mechanism of single guanine and thymine on single-walled carbon nanotubes Muthusivarajan RajarajeswariKombiah IyakuttiYoshiyuki Kawazoe Original Paper 29 January 2011 Pages: 2773 - 2780
Microsolvation of aminoethanol: a study using DFT combined with QTAIM Zhengguo HuangYumei DaiLei Yu Original Paper 02 February 2011 Pages: 2781 - 2796
Theoretical study of isotope effects on the stereodynamics of H++HD and its isotopic variant D++HD Junsheng ChenLuoqiu Wang Original Paper 02 February 2011 Pages: 2797 - 2804
Molecular dynamics simulations and binding free energy analysis of DNA minor groove complexes of curcumin Mathew Varghese KoonammackalUnnikrishnan Viswambharan Nair NellipparambilChellappanpillai Sudarsanakumar Original Paper 02 February 2011 Pages: 2805 - 2816
The cooperativity between hydrogen and halogen bond in the XY···HNC···XY (X, Y = F, Cl, Br) complexes Qiang ZhaoDacheng FengJingcheng Hao Original Paper 02 February 2011 Pages: 2817 - 2823
Graphene-based pressure nano-sensors Viacheslav SorkinYong Wei Zhang Original Paper 02 February 2011 Pages: 2825 - 2830
Systematic assessment of accuracy of comparative model of proteins belonging to different structural fold classes Suvobrata ChakravartyDario GhersiRoberto Sanchez Original Paper 08 February 2011 Pages: 2831 - 2837
Analysis of clinically relevant substrates of CYP2B6 enzyme by computational methods Rui-Juan NiuQing-Chuan ZhengHong-Xing Zhang Original Paper 08 February 2011 Pages: 2839 - 2846
Hydrogen bonds determine the structures of the ternary heterocyclic complexes C2H4O···2HF, C2H5N···2HF and C2H4S···2HF: density functional theory and topological calculations Boaz G. OliveiraRegiane C. M. U. AraújoMozart N. Ramos Original Paper 08 February 2011 Pages: 2847 - 2862
In silico screening for antibiotic escort molecules to overcome efflux Sheikh S. RahmanIvana SimovicMire Zloh Original Paper 08 February 2011 Pages: 2863 - 2872
A computerized protein–protein interaction modeling study of ampicillin antibody specificity in relation to biosensor development Minghua WangJianping Wang Original Paper 11 February 2011 Pages: 2873 - 2882
Effect of atom- and group-based truncations on biomolecules simulated with reaction-field electrostatics Boris NiAndrij Baumketner Original Paper 11 February 2011 Pages: 2883 - 2893
A molecular dynamics study of a miRNA:mRNA interaction Giulia PacielloAndrea AcquavivaEnrico Macii Original Paper 12 February 2011 Pages: 2895 - 2906
Insight into the nature of the interactions of furan and thiophene with hydrogen halides and lithium halides: ab initio and QTAIM studies Yanli ZengXiaoyan LiLingpeng Meng Original Paper 12 February 2011 Pages: 2907 - 2918
Design and dynamic simulation of minimal metallo-proteins Nicolò MazzuccoStefano ZanconatoGiovanni Minervini Original Paper 12 February 2011 Pages: 2919 - 2925
Computational design and structure–property relationship studies on heptazines Vikas D. GhuleRadhakrishnan SarangapaniRaj Kishore Pandey Original Paper 12 February 2011 Pages: 2927 - 2937
Analysis of Bacillus anthracis nucleoside hydrolase via in silico docking with inhibitors and molecular dynamics simulation Ana P. GuimarãesAline A. OliveiraTanos C. C. França Original Paper 12 February 2011 Pages: 2939 - 2951
Modeling the human intestinal Mucin (MUC2) C-terminal cystine knot dimer Vatsala D. SadasivanSandeep R. NarpalaRebecca L. Carrier Original Paper 12 February 2011 Pages: 2953 - 2963
Towards new green high energy materials. Computational chemistry on nitro-substituted urea Rachelle R. WagnerDavid W. Ball Original Paper 12 February 2011 Pages: 2965 - 2971
Coarse-grained modeling study of nonpeptide RGD ligand density and PEG molecular weight on the conformation of poly(γ-glutamyl-glutamate) paclitaxel conjugates Lili X. PengSanjib K. DasDavid A. Gough Original Paper Open access 01 March 2011 Pages: 2973 - 2987
Structural phase transition of SnSe under uniaxial stress and hydrostatic pressure: an ab initio study Sebahaddin Alptekin Original Paper 01 March 2011 Pages: 2989 - 2994
Car-Parrinello and path integral molecular dynamics study of the hydrogen bond in the acetic acid dimer in the gas phase Piotr DurlakSławomir BerskiZdzisław Latajka Original Paper 01 March 2011 Pages: 2995 - 3004
The influence of tether number and location on the self-assembly of polymer-tethered nanorods Li ZhaoXiang-Gui XueZe-Sheng Li Original Paper 01 March 2011 Pages: 3005 - 3013
Theoretical study on the diffusive transport of 2,4,6-trinitrotoluene in polymer-bonded explosive Yang ZhouXinPing LongXingWen Wei Original Paper 01 March 2011 Pages: 3015 - 3019
SDF2XYZ2SDF: how to exploit TINKER power in cheminformatics projects Paolo ToscoThomas BalleFereshteh Shiri Software Report 15 May 2011 Pages: 3021 - 3023
Erratum to: Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes Mikołaj M. MikołajczykRobert ZaleśnyWojciech Bartkowiak Erratum Open access 15 April 2011 Pages: 3025 - 3025