Computational study of EGFR inhibition: molecular dynamics studies on the active and inactive protein conformations.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 497, doi. 10.1007/s00894-012-1559-0
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- Publication type:
- Article
Works matching IS 16102940 AND DT 2013 AND VI 19 AND IP 2
Results: 46
1
2
Coarse-grained simulations for organic molecular liquids based on Gay-Berne and electric multipole potentials.
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- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 551, doi. 10.1007/s00894-012-1562-5
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- Publication type:
- Article
3
Cyclo-hexa-peptides at the water/cyclohexane interface: a molecular dynamics simulation.
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- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 601, doi. 10.1007/s00894-012-1588-8
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- Publication type:
- Article
4
Hydrogen bonds in galactopyranoside and glucopyranoside: a density functional theory study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 589, doi. 10.1007/s00894-012-1576-z
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- Publication type:
- Article
5
Molecular dynamics simulations reveal structural instability of human trypsin inhibitor upon D50E and Y54H mutations.
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- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 521, doi. 10.1007/s00894-012-1565-2
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- Publication type:
- Article
6
Molecular dipole effects on tuning electron transfer in a porphine-quinone complex: a DFT and TDDFT study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 697, doi. 10.1007/s00894-012-1595-9
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- Publication type:
- Article
7
Quantum chemistry studies of the catalysis mechanism differences between the two isoforms of glutamic acid decarboxylase.
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- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 705, doi. 10.1007/s00894-012-1594-x
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- Publication type:
- Article
8
Steered molecular dynamics simulation of the binding of the β2 and β3 regions in domain-swapped human cystatin C dimer.
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- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 825, doi. 10.1007/s00894-012-1609-7
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- Publication type:
- Article
9
Modeling the activity of glutathione as a hydroxyl radical scavenger considering its neutral non-zwitterionic form.
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- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 767, doi. 10.1007/s00894-012-1601-2
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- Publication type:
- Article
10
Ion disturbance and clustering in the NaCl water solutions.
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- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 661, doi. 10.1007/s00894-012-1581-2
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- Publication type:
- Article
11
Molecular dynamics and QM/MM-based 3D interaction analyses of cyclin-E inhibitors.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 879, doi. 10.1007/s00894-012-1620-z
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- Publication type:
- Article
12
Molecular dynamics analysis of a series of 22 potential farnesyltransferase substrates containing a CaaX-motif.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 673, doi. 10.1007/s00894-012-1590-1
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- Publication type:
- Article
13
A B3LYP and MP2(full) theoretical investigation into the strength of the C-NO bond upon the formation of the intermolecular hydrogen-bonding interaction between HF and the nitro group of nitrotriazole or its methyl derivatives.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 511, doi. 10.1007/s00894-012-1574-1
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- Publication type:
- Article
14
Structural evolution of five-fold twins during the solidification of Fe nanoparticle: a molecular dynamics simulation.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 751, doi. 10.1007/s00894-012-1589-7
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- Publication type:
- Article
15
Theoretical study of the solvatochromism of a donor-acceptor bithiophene.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 689, doi. 10.1007/s00894-012-1593-y
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- Publication type:
- Article
16
Global and local reactivity indexes applied to understand the chemistry of graphene oxide and doped graphene.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 919, doi. 10.1007/s00894-012-1642-6
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- Publication type:
- Article
17
Modeling the effect of H-bonding interactions and molecular packing on the molecular structure of [Ag(ethylnicotinate)]NO complex.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 757, doi. 10.1007/s00894-012-1598-6
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- Publication type:
- Article
18
Nitrous oxide adsorption on pristine and Si-doped AlN nanotubes.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 943, doi. 10.1007/s00894-012-1634-6
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- Publication type:
- Article
19
Adsorption of amino acids on the magnetite-(111)-surface: a force field study.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 851, doi. 10.1007/s00894-012-1606-x
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- Publication type:
- Article
20
Proton affinity of para-substituted acetophenones in gas phase and in solution: a theoretical study.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 631, doi. 10.1007/s00894-012-1585-y
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- Publication type:
- Article
21
Adsorption of CO molecule on AlN nanotubes by parallel electric field.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 859, doi. 10.1007/s00894-012-1614-x
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- Publication type:
- Article
22
Design of molecular switching and signaling based on proton transfer in 2-hydroxy Schiff bases: a computational study.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 559, doi. 10.1007/s00894-012-1578-x
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- Publication type:
- Article
23
Nucleus-independent chemical shift criterion for aromaticity in π-extended tetraoxa[8]circulenes.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 847, doi. 10.1007/s00894-012-1617-7
- By:
- Publication type:
- Article
24
Reactions of ketones with aromatics in acid media. The effect of trifluoromethyl groups and the acidity media. A theoretical study.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 793, doi. 10.1007/s00894-012-1610-1
- By:
- Publication type:
- Article
25
Is it possible for Fe to approach protoporphyrin IX from the side of Tyr-13 in Bacillus subtilis ferrochelatase? An answer from QM/MM study.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 963, doi. 10.1007/s00894-012-1627-5
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- Publication type:
- Article
26
A DFT study on the initial stage of thermal degradation of Poly(methyl methacrylate)/carbon nanotube system.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 623, doi. 10.1007/s00894-012-1584-z
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- Publication type:
- Article
27
A three-layer ONIOM model for the outside binding of cationic porphyrins and nucleotide pair DNA.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 811, doi. 10.1007/s00894-012-1597-7
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- Publication type:
- Article
28
Density functional conformational study of 2-O-sulfated 3,6 anhydro-α-D-galactose and of neo-κ- and ι-carrabiose molecules in gas phase and water.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 893, doi. 10.1007/s00894-012-1621-y
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- Publication type:
- Article
29
Molecular docking and dynamics simulations of A.niger RNase from Aspergillus niger ATCC26550: for potential prevention of human cancer.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 613, doi. 10.1007/s00894-012-1587-9
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- Publication type:
- Article
30
Looking for high energy density compounds among polynitraminecubanes.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 571, doi. 10.1007/s00894-012-1582-1
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- Publication type:
- Article
31
Insight on the interaction of polychlorobiphenyl with nucleic acid-base.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 581, doi. 10.1007/s00894-012-1580-3
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- Publication type:
- Article
32
Computational investigation of the key factors affecting the second stage activation mechanisms of domain II m-calpain.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 779, doi. 10.1007/s00894-012-1604-z
- By:
- Publication type:
- Article
33
Principal component and clustering analysis on molecular dynamics data of the ribosomal L11·23S subdomain.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 539, doi. 10.1007/s00894-012-1563-4
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- Publication type:
- Article
34
DFT investigations of phosphotriesters hydrolysis in aqueous solution: a model for DNA single strand scission induced by N-nitrosoureas.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 647, doi. 10.1007/s00894-012-1592-z
- By:
- Publication type:
- Article
35
QM study and conformational analysis of an isatin Schiff base as a potential cytotoxic agent.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 727, doi. 10.1007/s00894-012-1586-x
- By:
- Publication type:
- Article
36
Correlation between substituent constants and hyperpolarizabilities for di-substituted trans-azobenzenes.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 529, doi. 10.1007/s00894-012-1577-y
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- Publication type:
- Article
37
Molecular and structural insight into plasmodium falciparum RIO2 kinase.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 485, doi. 10.1007/s00894-012-1572-3
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- Publication type:
- Article
38
Binding to the lipid monolayer induces conformational transition in A β monomer.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 737, doi. 10.1007/s00894-012-1596-8
- By:
- Publication type:
- Article
39
Regioselectivity in Sonogashira synthesis of 6-(4-nitrobenzyl)-2-phenylthiazolo[3,2-b]1,2,4-triazole: a quantum chemistry study.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 951, doi. 10.1007/s00894-012-1639-1
- By:
- Publication type:
- Article
40
Partial activation of α7 nicotinic acetylcholine receptors: insights from molecular dynamics simulations.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 871, doi. 10.1007/s00894-012-1618-6
- By:
- Publication type:
- Article
41
Discovery of potent inhibitors for interleukin-2-inducible T-cell kinase: structure-based virtual screening and molecular dynamics simulation approaches.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 715, doi. 10.1007/s00894-012-1536-7
- By:
- Publication type:
- Article
42
Molecular dynamics study on the correlation between structure and sensitivity for defective RDX crystals and their PBXs.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 803, doi. 10.1007/s00894-012-1607-9
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- Publication type:
- Article
43
Simulation of homology models for the extracellular domains (ECD) of ErbB3, ErbB4 and the ErbB2-ErbB3 complex in their active conformations.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 931, doi. 10.1007/s00894-012-1613-y
- By:
- Publication type:
- Article
44
The investigations on HIV-1 gp120 bound with BMS-488043 by using docking and molecular dynamics simulations.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 905, doi. 10.1007/s00894-012-1619-5
- By:
- Publication type:
- Article
45
On the influence of point defects on the structural and electronic properties of graphene-like sheets: a molecular simulation study.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 839, doi. 10.1007/s00894-012-1612-z
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- Publication type:
- Article
46
Arsenic interactions with a fullerene-like BN cage in the vacuum and aqueous phase.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 833, doi. 10.1007/s00894-012-1626-6
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- Publication type:
- Article