Works matching IS 16102940 AND DT 2011 AND VI 17 AND IP 11
Results: 31
Analysis of Bacillus anthracis nucleoside hydrolase via in silico docking with inhibitors and molecular dynamics simulation.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2939, doi. 10.1007/s00894-011-0968-9
- By:
- Publication type:
- Article
DFT investigation of the thermodynamics and mechanism of electrophilic chlorination and iodination of arenes.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2759, doi. 10.1007/s00894-011-0964-0
- By:
- Publication type:
- Article
The cooperativity between hydrogen and halogen bond in the XY···HNC···XY (X, Y = F, Cl, Br) complexes.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2817, doi. 10.1007/s00894-011-0974-y
- By:
- Publication type:
- Article
From sequence to 3D structure of hyperbranched molecules: application to surface modified PAMAM dendrimers.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2741, doi. 10.1007/s00894-011-0966-y
- By:
- Publication type:
- Article
Initial reactions of methyl-nitramine confined inside armchair (5,5) single-walled carbon nanotube.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2751, doi. 10.1007/s00894-011-0967-x
- By:
- Publication type:
- Article
Adsorption mechanism of single guanine and thymine on single-walled carbon nanotubes.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2773, doi. 10.1007/s00894-010-0946-7
- By:
- Publication type:
- Article
Microsolvation of aminoethanol: a study using DFT combined with QTAIM.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2781, doi. 10.1007/s00894-011-0973-z
- By:
- Publication type:
- Article
Theoretical study of isotope effects on the stereodynamics of H+HD and its isotopic variant D+HD.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2797, doi. 10.1007/s00894-011-0961-3
- By:
- Publication type:
- Article
Molecular dynamics simulations and binding free energy analysis of DNA minor groove complexes of curcumin.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2805, doi. 10.1007/s00894-011-0954-2
- By:
- Publication type:
- Article
Graphene-based pressure nano-sensors.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2825, doi. 10.1007/s00894-011-0972-0
- By:
- Publication type:
- Article
Systematic assessment of accuracy of comparative model of proteins belonging to different structural fold classes.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2831, doi. 10.1007/s00894-011-0976-9
- By:
- Publication type:
- Article
Analysis of clinically relevant substrates of CYP2B6 enzyme by computational methods.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2839, doi. 10.1007/s00894-011-0970-2
- By:
- Publication type:
- Article
Hydrogen bonds determine the structures of the ternary heterocyclic complexes CHO···2HF, CHN···2HF and CHS···2HF: density functional theory and topological calculations.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2847, doi. 10.1007/s00894-011-0969-8
- By:
- Publication type:
- Article
In silico screening for antibiotic escort molecules to overcome efflux.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2863, doi. 10.1007/s00894-011-0978-7
- By:
- Publication type:
- Article
A computerized protein-protein interaction modeling study of ampicillin antibody specificity in relation to biosensor development.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2873, doi. 10.1007/s00894-011-0982-y
- By:
- Publication type:
- Article
Effect of atom- and group-based truncations on biomolecules simulated with reaction-field electrostatics.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2883, doi. 10.1007/s00894-011-0975-x
- By:
- Publication type:
- Article
A molecular dynamics study of a miRNA:mRNA interaction.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2895, doi. 10.1007/s00894-011-0991-x
- By:
- Publication type:
- Article
Design and dynamic simulation of minimal metallo-proteins.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2919, doi. 10.1007/s00894-011-0993-8
- By:
- Publication type:
- Article
Insight into the nature of the interactions of furan and thiophene with hydrogen halides and lithium halides: ab initio and QTAIM studies.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2907, doi. 10.1007/s00894-011-0987-6
- By:
- Publication type:
- Article
Computational design and structure-property relationship studies on heptazines.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2927, doi. 10.1007/s00894-011-0959-x
- By:
- Publication type:
- Article
Modeling the human intestinal Mucin (MUC2) C-terminal cystine knot dimer.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2953, doi. 10.1007/s00894-010-0932-0
- By:
- Publication type:
- Article
Towards new green high energy materials. Computational chemistry on nitro-substituted urea.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2965, doi. 10.1007/s00894-011-0992-9
- By:
- Publication type:
- Article
Coarse-grained modeling study of nonpeptide RGD ligand density and PEG molecular weight on the conformation of poly(γ-glutamyl-glutamate) paclitaxel conjugates.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2973, doi. 10.1007/s00894-011-0989-4
- By:
- Publication type:
- Article
Structural phase transition of SnSe under uniaxial stress and hydrostatic pressure: an ab initio study.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2989, doi. 10.1007/s00894-011-1019-2
- By:
- Publication type:
- Article
Density-functional study on the equilibria in the ThDP activation.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2735, doi. 10.1007/s00894-011-1076-6
- By:
- Publication type:
- Article
Theoretical study on the diffusive transport of 2,4,6-trinitrotoluene in polymer-bonded explosive.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 3015, doi. 10.1007/s00894-011-0977-8
- By:
- Publication type:
- Article
The influence of tether number and location on the self-assembly of polymer-tethered nanorods.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 3005, doi. 10.1007/s00894-011-0985-8
- By:
- Publication type:
- Article
Erratum to: Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes.
- Published in:
- 2011
- By:
- Publication type:
- Correction Notice
Molecular dynamics simulations of the growth of poly(chloro-para-xylylene) films.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2725, doi. 10.1007/s00894-011-1050-3
- By:
- Publication type:
- Article
Car-Parrinello and path integral molecular dynamics study of the hydrogen bond in the acetic acid dimer in the gas phase.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2995, doi. 10.1007/s00894-011-1020-9
- By:
- Publication type:
- Article
SDF2XYZ2SDF: how to exploit TINKER power in cheminformatics projects.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 3021, doi. 10.1007/s00894-011-1111-7
- By:
- Publication type:
- Article