Ab initio study of MKr(M = Cu, Ag, and Au, n = 1-6) clusters.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 1003, doi. 10.1007/s00894-011-1138-9
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- Publication type:
- Article
Works matching IS 16102940 AND DT 2012 AND VI 18 AND IP 3
Results: 38
1
2
Problems with molecular mechanics implementations on the example of 4-benzoyl-1-(4-methyl-imidazol-5-yl)-carbonylthiosemicarbazide.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 843, doi. 10.1007/s00894-011-1117-1
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- Publication type:
- Article
3
Time-dependent density functional theory study on the electronic excited-state hydrogen bonding of the chromophore coumarin 153 in a room-temperature ionic liquid.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 937, doi. 10.1007/s00894-011-1131-3
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- Publication type:
- Article
4
The role of CS in CS/NMP mixed solvent in weakening the hydrogen bond of OH-N in coal: a DFT investigation.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 921, doi. 10.1007/s00894-011-1128-y
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- Publication type:
- Article
5
Density functional theory studies on the inclusion complexes of cyclic decapeptide with 1-phenyl-1-propanol enantiomers.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 851, doi. 10.1007/s00894-011-1119-z
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- Publication type:
- Article
6
Theoretical study on the structural, vibrational, and thermodynamic properties of the (BrGaN) ( n = 1-4) clusters.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 905, doi. 10.1007/s00894-011-1126-0
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- Publication type:
- Article
7
Computational characterization of the molecular structure and properties of Dye 7 for organic photovoltaics.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 835, doi. 10.1007/s00894-011-1120-6
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- Publication type:
- Article
8
NMR and NQR parameters of the SiC-doped on the (4,4) armchair single-walled BPNT: a computational study.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 881, doi. 10.1007/s00894-011-1130-4
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- Publication type:
- Article
9
Ab initio simulation of the effect of the potential of water on the electronic structure of arginine.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 859, doi. 10.1007/s00894-011-1125-1
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- Publication type:
- Article
10
Influence of stereochemistry on proton transfer in protonated tripeptide models.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 871, doi. 10.1007/s00894-011-1116-2
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- Publication type:
- Article
11
Unique example of amyloid aggregates stabilized by main chain H-bond instead of the steric zipper: molecular dynamics study of the amyloidogenic segment of amylin wild-type and mutants.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 891, doi. 10.1007/s00894-011-1030-7
- By:
- Publication type:
- Article
12
Topological properties of some PhSeX compounds.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 913, doi. 10.1007/s00894-011-1127-z
- By:
- Publication type:
- Article
13
Molecular docking and structural analysis of cofactor-protein interaction between NAD and 11β-hydroxysteroid dehydrogenase type 2.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 1037, doi. 10.1007/s00894-011-1140-2
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- Publication type:
- Article
14
Ab initio DFT study of bisphosphonate derivatives as a drug for inhibition of cancer: NMR and NQR parameters.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 929, doi. 10.1007/s00894-011-1114-4
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- Publication type:
- Article
15
Insights into the permeability of drugs and drug-likemolecules from MI-QSAR and HQSAR studies.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 947, doi. 10.1007/s00894-011-1121-5
- By:
- Publication type:
- Article
16
Theoretical study of crown ethers with incorporated azobenzene moiety.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 963, doi. 10.1007/s00894-011-1132-2
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- Publication type:
- Article
17
Molecular modeling studies on phosphonic acid-containing thiazole derivatives: design for fructose-1,6-bisphosphatase inhibitors.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 973, doi. 10.1007/s00894-011-1134-0
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- Publication type:
- Article
18
Studies of H4R antagonists using 3D-QSAR, molecular docking and molecular dynamics.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 991, doi. 10.1007/s00894-011-1137-x
- By:
- Publication type:
- Article
19
The insertion reactions of the p-complex silylenoid HSiLiF with Si-X (X=F, Cl, Br, O, N) bonds.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 1015, doi. 10.1007/s00894-011-1129-x
- By:
- Publication type:
- Article
20
Interactions of uranyl ion with cytochrome b and its His39Ser variant as revealed by molecular simulation in combination with experimental methods.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 1009, doi. 10.1007/s00894-011-1097-1
- By:
- Publication type:
- Article
21
Predicting the potency of hERG K channel inhibition by combining 3D-QSAR pharmacophore and 2D-QSAR models.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 1023, doi. 10.1007/s00894-011-1136-y
- By:
- Publication type:
- Article
22
Determination of best-fit potential parameters for a reactive force field using a genetic algorithm.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 1049, doi. 10.1007/s00894-011-1124-2
- By:
- Publication type:
- Article
23
Virtual screening for potential inhibitors of bacterial MurC and MurD ligases.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 1063, doi. 10.1007/s00894-011-1139-8
- By:
- Publication type:
- Article
24
Substrate binding and translocation of the serotonin transporter studied by docking and molecular dynamics simulations.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 1073, doi. 10.1007/s00894-011-1133-1
- By:
- Publication type:
- Article
25
Replica exchange molecular dynamics simulation of structure variation from α/4β-fold to 3α-fold protein.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 1087, doi. 10.1007/s00894-011-1147-8
- By:
- Publication type:
- Article
26
Probing the structural requirements of A-type Aurora kinase inhibitors using 3D-QSAR and molecular docking analysis.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 1107, doi. 10.1007/s00894-011-1042-3
- By:
- Publication type:
- Article
27
Improving the desolvation penalty in empirical protein pK modeling.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 1097, doi. 10.1007/s00894-011-1141-1
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- Publication type:
- Article
28
Controlling the aggregation and rate of release in order to improve insulin formulation: molecular dynamics study of full-length insulin amyloid oligomer models.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 1129, doi. 10.1007/s00894-011-1123-3
- By:
- Publication type:
- Article
29
Transformation of the θ-phase in Mg-Li-Al alloys: a density functional theory study.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 1123, doi. 10.1007/s00894-011-1049-9
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- Publication type:
- Article
30
Analysis of surface cavity in serpin family reveals potential binding sites for chemical chaperone to reduce polymerization.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 1143, doi. 10.1007/s00894-011-1110-8
- By:
- Publication type:
- Article
31
Insight into the binding interactions of CYP450 aromatase inhibitors with their target enzyme: a combined molecular docking and molecular dynamics study.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 1153, doi. 10.1007/s00894-011-1144-y
- By:
- Publication type:
- Article
32
Pressure-induced phase transition in wurtzite ZnTe: an ab initio study.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 1167, doi. 10.1007/s00894-011-1149-6
- By:
- Publication type:
- Article
33
Quantitative structure activity relationships of some pyridine derivatives as corrosion inhibitors of steel in acidic medium.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 1173, doi. 10.1007/s00894-011-1148-7
- By:
- Publication type:
- Article
34
Homology modeling of the structure of acyl coA:isopenicillin N-acyltransferase (IAT) from Penicillium chrysogenum. IAT interaction studies with isopenicillin-N, combining molecular dynamics simulations and docking.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 1189, doi. 10.1007/s00894-011-1143-z
- By:
- Publication type:
- Article
35
In silico screening of epidermal growth factor receptor (EGFR) in the tyrosine kinase domain through a medicinal plant compound database.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 1241, doi. 10.1007/s00894-011-1135-z
- By:
- Publication type:
- Article
36
Molecular docking and 3D-QSAR study on 4-(1 H-indazol-4-yl) phenylamino and aminopyrazolopyridine urea derivatives as kinase insert domain receptor (KDR) inhibitors.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 1207, doi. 10.1007/s00894-011-1146-9
- By:
- Publication type:
- Article
37
Homology modeling, molecular dynamics and QM/MM study of the regulatory protein PhoP from Corynebacterium pseudotuberculosis.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 1219, doi. 10.1007/s00894-011-1145-x
- By:
- Publication type:
- Article
38
Mechanism of intermolecular hydroacylation of vinylsilanes catalyzed by a rhodium(I) olefin complex: a DFT study.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 3, p. 1229, doi. 10.1007/s00894-011-1151-z
- By:
- Publication type:
- Article