A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3455, doi. 10.1007/s00894-011-1336-5
- By:
- Publication type:
- Article
Works matching IS 16102940 AND DT 2012 AND VI 18 AND IP 8
Results: 46
1
2
In silico development, validation and comparison of predictive QSAR models for lipid peroxidation inhibitory activity of cinnamic acid and caffeic acid derivatives using multiple chemometric and cheminformatics tools.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3951, doi. 10.1007/s00894-012-1392-5
- By:
- Publication type:
- Article
3
Computational study on new natural polycyclic compounds of H1N1 influenza virus neuraminidase.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3445, doi. 10.1007/s00894-011-1349-0
- By:
- Publication type:
- Article
4
Characterization of nitrogen-bridged 1,2,4,5-tetrazine-, furazan-, and 1 H-tetrazole-based polyheterocyclic compounds: heats of formation, thermal stability, and detonation properties.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3467, doi. 10.1007/s00894-012-1357-8
- By:
- Publication type:
- Article
5
Characteristics of beryllium bonds; a QTAIM study.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3481, doi. 10.1007/s00894-012-1360-0
- By:
- Publication type:
- Article
6
Theoretical studies on the Mo-catalyzed asymmetric intramolecular Pauson-Khand-type [2 + 2 + 1] cycloadditions of 3-allyloxy-1-propynylphosphonates.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3489, doi. 10.1007/s00894-012-1361-z
- By:
- Publication type:
- Article
7
Density functional study on the derivatives of purine.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3501, doi. 10.1007/s00894-012-1359-6
- By:
- Publication type:
- Article
8
Ab initio and density functional theoretical design and screening of model crown ether based ligand (host) for extraction of lithium metal ion (guest): effect of donor and electronic induction.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3507, doi. 10.1007/s00894-011-1348-1
- By:
- Publication type:
- Article
9
Consequences of one-electron oxidation and one-electron reduction for 4-aminopyrimidine-DFT studies.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3523, doi. 10.1007/s00894-012-1358-7
- By:
- Publication type:
- Article
10
Cation-π interaction of alkali metal ions with C fullerene: a DFT study.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3535, doi. 10.1007/s00894-012-1366-7
- By:
- Publication type:
- Article
11
Modeling the weak hydrogen bonding of pyrrole and dichloromethane through Raman and DFT study.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3541, doi. 10.1007/s00894-012-1355-x
- By:
- Publication type:
- Article
12
Equilibrium geometries, stabilities, and electronic properties of the cationic AuBe ( n = 1-8) clusters: comparison with pure gold clusters.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3553, doi. 10.1007/s00894-012-1365-8
- By:
- Publication type:
- Article
13
Mechanisms and kinetics of thiotepa and tepa hydrolysis: DFT study.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3563, doi. 10.1007/s00894-012-1354-y
- By:
- Publication type:
- Article
14
Theoretical studies on all-metal binuclear sandwich-like complexes M(η-E) (M=Al, Ga, In; E=Sb, Bi).
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3577, doi. 10.1007/s00894-012-1362-y
- By:
- Publication type:
- Article
15
Spectroscopic investigation and hydrogen-bonding analysis of triazinones.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3587, doi. 10.1007/s00894-011-1237-7
- By:
- Publication type:
- Article
16
Donor-enhanced bridge effect on the electronic properties of triphenylamine based dyes: density functional theory investigations.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3609, doi. 10.1007/s00894-012-1372-9
- By:
- Publication type:
- Article
17
Toward a better understanding of the interaction between TGF-β family members and their ALK receptors.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3617, doi. 10.1007/s00894-012-1370-y
- By:
- Publication type:
- Article
18
Transportation behavior of alkali ions through a cell membrane ion channel. A quantum chemical description of a simplified isolated model.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3627, doi. 10.1007/s00894-012-1364-9
- By:
- Publication type:
- Article
19
Homology modeling of the human 5-HT, 5-HT, D1, and D2 receptors: model refinement with molecular dynamics simulations and docking evaluation.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3639, doi. 10.1007/s00894-012-1368-5
- By:
- Publication type:
- Article
20
Theoretical study of two-photon absorption properties and up-conversion efficiency of new symmetric organic π-conjugated molecules for photovoltaic devices.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3657, doi. 10.1007/s00894-012-1378-3
- By:
- Publication type:
- Article
21
Role of wobble base pair geometry for codon degeneracy: purine-type bases at the anticodon wobble position.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3805, doi. 10.1007/s00894-012-1385-4
- By:
- Publication type:
- Article
22
Density functional calculations for a high energy density compound of formula CH(NO).
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3695, doi. 10.1007/s00894-012-1367-6
- By:
- Publication type:
- Article
23
Molecular docking studies of protein-nucleotide complexes using MOLSDOCK (mutually orthogonal Latin squares DOCK).
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3705, doi. 10.1007/s00894-012-1369-4
- By:
- Publication type:
- Article
24
Cooperativity effects in linear formaldehyde oligomers using density functional theory calculations.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3723, doi. 10.1007/s00894-012-1380-9
- By:
- Publication type:
- Article
25
Selective oxidation of propylamine on oxygen-covered Au(111): a DFT study.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3793, doi. 10.1007/s00894-012-1371-x
- By:
- Publication type:
- Article
26
3D-QSAR study of Chk1 kinase inhibitors based on docking.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3669, doi. 10.1007/s00894-012-1363-x
- By:
- Publication type:
- Article
27
Odd-electron molecular theory of graphene hydrogenation.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3751, doi. 10.1007/s00894-012-1356-9
- By:
- Publication type:
- Article
28
Local and global effects of Mg on Ago and miRNA-target interactions.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3769, doi. 10.1007/s00894-012-1377-4
- By:
- Publication type:
- Article
29
Study on the enantioselectivity inhibition mechanism of acetyl-coenzyme A carboxylase toward haloxyfop by homology modeling and MM-PBSA analysis.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3783, doi. 10.1007/s00894-012-1387-2
- By:
- Publication type:
- Article
30
Insights into the mechanisms of the selectivity filter of Escherichia coli aquaporin Z.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3731, doi. 10.1007/s00894-012-1379-2
- By:
- Publication type:
- Article
31
Binding of rhodamine B and kiton red S to cucurbit[7]uril: density functional investigations.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3743, doi. 10.1007/s00894-012-1375-6
- By:
- Publication type:
- Article
32
In silico investigation of interactions between human cannabinoid receptor-1 and its antagonists.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3831, doi. 10.1007/s00894-012-1381-8
- By:
- Publication type:
- Article
33
The degradation mechanism of phenol induced by ozone in wastes system.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3821, doi. 10.1007/s00894-012-1376-5
- By:
- Publication type:
- Article
34
Theoretical studies on the interaction of biphenyl inhibitors with Mycobacterium tuberculosis protein tyrosine phosphatase MptpB.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3847, doi. 10.1007/s00894-012-1384-5
- By:
- Publication type:
- Article
35
First principles studies of the graphene-phenol interactions.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3857, doi. 10.1007/s00894-012-1382-7
- By:
- Publication type:
- Article
36
A novel halogen bond and a better-known hydrogen bond cooperation of neonicotinoid and insect nicotinic acetylcholine receptor recognition.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3867, doi. 10.1007/s00894-012-1393-4
- By:
- Publication type:
- Article
37
Targeting imidazoline site on monoamine oxidase B through molecular docking simulations.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3877, doi. 10.1007/s00894-012-1390-7
- By:
- Publication type:
- Article
38
Architectures, electronic structures, and stabilities of Cu-doped Ge clusters: density functional modeling.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3887, doi. 10.1007/s00894-012-1374-7
- By:
- Publication type:
- Article
39
Molecular modeling and computational simulation of the photosystem-II reaction center to address isoproturon resistance in Phalaris minor.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3903, doi. 10.1007/s00894-012-1386-3
- By:
- Publication type:
- Article
40
Theoretical study of the decomposition mechanisms and kinetics of the ingredients RDX in composition B.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3915, doi. 10.1007/s00894-012-1396-1
- By:
- Publication type:
- Article
41
Insights from comprehensive multiple receptor docking to HDAC8.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3927, doi. 10.1007/s00894-011-1297-8
- By:
- Publication type:
- Article
42
Density functional investigation of hydrogen gas adsorption on Fe−doped pristine and Stone−Wales defected single−walled carbon nanotubes.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3941, doi. 10.1007/s00894-012-1388-1
- By:
- Publication type:
- Article
43
Chemical reactivity analysis of deoxyribonucleosides and deoxyribonucleoside analogues (NRTIs): a first-principles density functional approach.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3969, doi. 10.1007/s00894-012-1391-6
- By:
- Publication type:
- Article
44
Computational chemistry calculations of stability for bismuth nanotubes, fullerene-like structures and hydrogen-containing nanostructures.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3981, doi. 10.1007/s00894-012-1401-8
- By:
- Publication type:
- Article
45
Computational structural analysis of proteins of Mycobacterium tuberculosis and a resource for identifying off-targets.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3993, doi. 10.1007/s00894-012-1412-5
- By:
- Publication type:
- Article
46
Erratum to: Computational structural analysis of proteins of Mycobacterium tuberculosis and a resource for identifying off-targets.
- Published in:
- 2012
- By:
- Publication type:
- Correction Notice