Density functional theory analysis of carbonyl sulfide hydrolysis: effect of solvation and nucleophile variation.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1255, doi. 10.1007/s00894-011-1155-8
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- Publication type:
- Article
Works matching IS 16102940 AND DT 2012 AND VI 18 AND IP 4
Results: 40
1
2
A combined experimental and computational study on the material properties of shape memory polyurethane.
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- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1263, doi. 10.1007/s00894-011-1098-0
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- Publication type:
- Article
3
Evaluation of natural and nitramine binding energies to 3-D models of the S1S2 domains in the N-methyl- D-aspartate receptor.
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- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1273, doi. 10.1007/s00894-011-1152-y
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- Article
4
Application of information theory to feature selection in protein docking.
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- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1285, doi. 10.1007/s00894-011-1157-6
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- Publication type:
- Article
5
Insights into ET subtype selectivity of benzodiazepine endothelin receptor antagonists by 3D-QSAR approaches.
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- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1299, doi. 10.1007/s00894-011-1153-x
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- Article
6
A quantum-chemical study of the binding ability of βXaaHisGlyHis towards copper(II) ion.
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- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1365, doi. 10.1007/s00894-011-1162-9
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- Article
7
Molecular design of new nitramine explosives: 1,3,5,7-tetranitro-8-(nitromethyl)-4-imidazolino[4,5-b]4-imidazolino-[4,5-e] pyridine and its N-oxide.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1325, doi. 10.1007/s00894-011-1164-7
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- Article
8
A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca-doped gold clusters: comparison with pure gold clusters.
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- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1333, doi. 10.1007/s00894-011-1154-9
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- Publication type:
- Article
9
Deciphering the binding mode of Zolpidem to GABA α receptor - insights from molecular dynamics simulation.
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- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1345, doi. 10.1007/s00894-011-1142-0
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- Article
10
The impact of Trichoderma reesei Cel7A carbohydrate binding domain mutations on its binding to a cellulose surface: a molecular dynamics free energy study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1355, doi. 10.1007/s00894-011-1167-4
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- Publication type:
- Article
11
Proton transfer from HO to p-substituted anilide anion: can the size of water cluster influence the N⋅⋅⋅H-OH→N-H⋅⋅⋅OH switching.
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- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1313, doi. 10.1007/s00894-011-1156-7
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- Publication type:
- Article
12
Signals of LOV1: a computer simulation study on the wildtype LOV1-domain of Chlamydomonas reinhardtii and its mutants.
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- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1375, doi. 10.1007/s00894-011-1165-6
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- Publication type:
- Article
13
Effects of the position and manner of hydration on the stability of solvated N-methylacetamides and the strength of binding between N-methylacetamide and water clusters: a computational study.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1389, doi. 10.1007/s00894-011-1166-5
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- Publication type:
- Article
14
Theoretical investigation of the radical scavenging activity of shikonin and acylshikonin derivatives.
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- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1401, doi. 10.1007/s00894-011-1170-9
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- Publication type:
- Article
15
The molecular basis of IGF-II/IGF2R recognition: a combined molecular dynamics simulation, free-energy calculation and computational alanine scanning study.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1421, doi. 10.1007/s00894-011-1159-4
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- Article
16
Computational synthesis of C cyano- and azopolyderivatives.
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- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1409, doi. 10.1007/s00894-011-1158-5
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- Publication type:
- Article
17
Mechanism of isoproturon resistance in Phalaris minor: in silico design, synthesis and testing of some novel herbicides for regaining sensitivity.
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- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1431, doi. 10.1007/s00894-011-1169-2
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- Publication type:
- Article
18
First principles investigation of oxygen adsorptions on hydrogen-terminated ZnO graphene-like nanosheets.
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- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1447, doi. 10.1007/s00894-011-1168-3
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- Article
19
UV-spectroscopy, electronic structure and ozonolytic reactivity of sesquiterpenes: a theoretical study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1455, doi. 10.1007/s00894-011-1160-y
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- Publication type:
- Article
20
OH-functionalized open-ended armchair single-wall carbon nanotubes (SWCNT) studied by density functional theory.
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- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1463, doi. 10.1007/s00894-011-1181-6
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- Publication type:
- Article
21
Conformation analysis of a surface loop that controls active site access in the GH11 xylanase A from Bacillus subtilis.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1473, doi. 10.1007/s00894-011-1172-7
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- Publication type:
- Article
22
De novo design of 7-aminocoumarin derivatives as novel falcipain-3 inhibitors.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1481, doi. 10.1007/s00894-011-1177-2
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- Publication type:
- Article
23
Structure and electronic absorption spectra of nematogenic alkoxycinnamic acids - a comparative study based on semiempirical and DFT methods.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1513, doi. 10.1007/s00894-011-1171-8
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- Publication type:
- Article
24
Atomistic modeling of water diffusion in hydrolytic biomaterials.
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- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1495, doi. 10.1007/s00894-011-1176-3
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- Publication type:
- Article
25
Computer-assisted design for atenolol prodrugs for the use in aqueous formulations.
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- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1523, doi. 10.1007/s00894-011-1180-7
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- Publication type:
- Article
26
Understanding the desensitizing mechanism of olefin in explosives: shear slide of mixed HMX-olefin systems.
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- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1503, doi. 10.1007/s00894-011-1174-5
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- Article
27
Molecular dynamics simulations of EMI-BF in nanoporous carbon actuators.
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- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1541, doi. 10.1007/s00894-011-1182-5
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- Article
28
Molecular modeling of cytochrome b with a single cytochrome c-like thioether linkage.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1553, doi. 10.1007/s00894-011-1189-y
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- Publication type:
- Article
29
Theoretical studies on 2-diazo-4,6-dinitrophenol derivatives aimed at finding superior propellants.
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- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1561, doi. 10.1007/s00894-011-1175-4
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- Publication type:
- Article
30
Docking-based 3D-QSAR analyses of pyrazole derivatives as HIV-1 non-nucleoside reverse transcriptase inhibitors.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1573, doi. 10.1007/s00894-011-1190-5
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- Publication type:
- Article
31
Ligand-based 3-D pharmacophore generation and molecular docking of mTOR kinase inhibitors.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1611, doi. 10.1007/s00894-011-1184-3
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- Article
32
Trimethylaurintricarboxylic acid inhibits human DNA methyltransferase 1: insights from enzymatic and molecular modeling studies.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1583, doi. 10.1007/s00894-011-1191-4
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- Publication type:
- Article
33
A novel, customizable and optimizable parameter method using spherical harmonics for molecular shape similarity comparisons.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1597, doi. 10.1007/s00894-011-1173-6
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- Publication type:
- Article
34
Dynamics comparison of two myoglobins with a distinct heme active site.
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- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1591, doi. 10.1007/s00894-011-1192-3
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- Publication type:
- Article
35
Proton transfer reaction and intermolecular interactions in associates of 2,5-dihydroxy-1,8-naphthyridine.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1633, doi. 10.1007/s00894-011-1178-1
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- Article
36
A theoretical study on the hydrolysis mechanism of carbon disulfide.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1625, doi. 10.1007/s00894-011-1183-4
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- Publication type:
- Article
37
Theoretical studies on models of lysine-arginine cross-links derived from α-oxoaldehydes: a new mechanism for glucosepane formation.
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- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1645, doi. 10.1007/s00894-011-1161-x
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- Publication type:
- Article
38
BON-BONs: cyclic molecules with a boron-oxygen-nitrogen backbone. Computational studies of their thermodynamic properties.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1661, doi. 10.1007/s00894-011-1193-2
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- Publication type:
- Article
39
Structural and electronic properties of Z isomers of (4α→6´´,2α→O→1´´)-phenylflavans substituted with R = H, OH and OCH calculated in aqueous solution with PCM solvation model.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1667, doi. 10.1007/s00894-011-1188-z
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- Article
40
Erratum to: Computational prediction of selectivities in nonreversible and reversible hydroformylation reactions catalyzed by unmodified rhodium-carbonyls.
- Published in:
- 2012
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- Publication type:
- Correction Notice