Erratum to: A Curtin-Hammett mechanism for the copolymerization of ethylene and methyl acrylate monomer using a PymNox nickel catalyst as revealed by DFT computational studies.
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- 2012
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- Correction Notice
Works matching IS 16102940 AND DT 2012 AND VI 18 AND IP 9
Results: 54
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Modeling the interaction of seven bisphosphonates with the hydroxyapatite(100) face.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4007, doi. 10.1007/s00894-012-1398-z
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- Article
3
Interaction of wild type, G68R and L125M isoforms of the arylamine- N-acetyltransferase from Mycobacterium tuberculosis with isoniazid: a computational study on a new possible mechanism of resistance.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4013, doi. 10.1007/s00894-012-1383-6
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- Article
4
'Russian doll' complexes of [ n]cycloparaphenylenes: a theoretical study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4025, doi. 10.1007/s00894-012-1402-7
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- Article
5
Identification of diverse dipeptidyl peptidase IV inhibitors via structure-based virtual screening.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4033, doi. 10.1007/s00894-012-1394-3
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- Article
6
Structure and energetics of small iron clusters.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4043, doi. 10.1007/s00894-012-1395-2
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- Article
7
A novel dimerization interface of cyclic nucleotide binding domain, which is disrupted in presence of cAMP: implications for CNG channels gating.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4053, doi. 10.1007/s00894-012-1404-5
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- Article
8
CoMFA/CoMSIA 3D-QSAR of pyrimidine inhibitors of Pneumocystis carinii dihydrofolate reductase.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4061, doi. 10.1007/s00894-012-1399-y
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- Article
9
The basic antioxidant structure for flavonoid derivatives.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4073, doi. 10.1007/s00894-012-1397-0
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- Article
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XZP + 1d and XZP + 1d-DKH basis sets for second-row elements: application to CCSD(T) zero-point vibrational energy and atomization energy calculations.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4081, doi. 10.1007/s00894-012-1409-0
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- Article
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Probing the structure of Leishmania major DHFR TS and structure based virtual screening of peptide library for the identification of anti-leishmanial leads.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4089, doi. 10.1007/s00894-012-1411-6
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- Article
12
In silico identification and characterization of 1-aminocyclopropane-1-carboxylate deaminase from Phytophthora sojae.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4101, doi. 10.1007/s00894-012-1389-0
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- Article
13
DFT study of the interaction between the conjugated fluorescein and dabcyl system, using fluorescene quenching method.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4113, doi. 10.1007/s00894-012-1413-4
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- Article
14
The use of quantum-chemical descriptors for predicting the photoinduced toxicity of PAHs.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4121, doi. 10.1007/s00894-012-1417-0
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- Article
15
Analyzing of expression of novel polypeptide complexes consisting of Shiga toxin B subunit and Adherence Fimbriae of Escherichia coli based on in silico modeling.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4131, doi. 10.1007/s00894-012-1414-3
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- Article
16
Molecular modeling of two-photon absorption and third-order nonlinearities of polymethine dyes for all-optical switching.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4141, doi. 10.1007/s00894-012-1407-2
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17
The quantum chemical study of the electronic states of SCl and its monovalent ions.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4151, doi. 10.1007/s00894-012-1422-3
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- Article
18
Antifungal effect of 4-arylthiosemicarbazides against Candida species. Search for molecular basis of antifungal activity of thiosemicarbazide derivatives.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4159, doi. 10.1007/s00894-012-1420-5
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19
Structures, energies and bonding in neutral and charged Li microclusters.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4171, doi. 10.1007/s00894-012-1406-3
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20
A rotary nano ion pump: a molecular dynamics study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4191, doi. 10.1007/s00894-012-1403-6
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21
Quantum chemical investigations aimed at modeling highly efficient zinc porphyrin dye sensitized solar cells.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4199, doi. 10.1007/s00894-012-1421-4
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22
Ab initio study of mechanism of forming a spiro-heterocyclic ring compound with Si and Ge between dimethylsilylene germylidene (MeSi = Ge:) and acetone.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4209, doi. 10.1007/s00894-012-1415-2
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- Article
23
Theoretical investigation on the heats of formation and detonation performance in polydinitroaminocubanes.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4217, doi. 10.1007/s00894-012-1430-3
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24
Exploring hydrogen bond in the excited state leading toward intramolecular proton transfer: detailed analysis of the structure and charge density topology along the reaction path using QTAIM.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4225, doi. 10.1007/s00894-012-1408-1
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25
Theoretical studies on the kinetics and mechanism of the gas-phase reactions of CHFOCHF with OH radicals.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4239, doi. 10.1007/s00894-012-1432-1
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26
In silico and in vivo studies of an Arabidopsis thaliana gene, ACR2, putatively involved in arsenic accumulation in plants.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4249, doi. 10.1007/s00894-012-1419-y
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27
FDA approved drugs complexed to their targets: evaluating pose prediction accuracy of docking protocols.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4263, doi. 10.1007/s00894-012-1416-1
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28
Fast learning optimized prediction methodology (FLOPRED) for protein secondary structure prediction.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4275, doi. 10.1007/s00894-012-1410-7
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29
Substituent effects on the properties of fluorene-thieno[3,4-b]pyrazine derivatives for light-emitting applications.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4291, doi. 10.1007/s00894-012-1438-8
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30
Revisiting caffeate's capabilities as a complexation agent to silver cation in mining processes by means of the dual descriptor-a conceptual DFT approach.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4299, doi. 10.1007/s00894-012-1405-4
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31
Characterization of adenosine receptor in its native environment: insights from molecular dynamics simulations of palmitoylated/glycosylated, membrane-integrated human A adenosine receptor.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4309, doi. 10.1007/s00894-012-1427-y
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32
Substitution, cooperative, and solvent effects on π pnicogen bonds in the FHP and FHAs complexes.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4325, doi. 10.1007/s00894-012-1445-9
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33
Molecular interactions of c-ABL mutants in complex with imatinib/nilotinib: a computational study using linear interaction energy (LIE) calculations.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4333, doi. 10.1007/s00894-012-1436-x
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34
Fully relativistic rovibrational energies and spectroscopic constants of the lowest $$ {\text{X}}:(1)0_g^{ + } $$, A′:(1)2, A:(1)1, $$ {\text{B}}\prime :(1)0_u^{ - } $$ and $$ {\text{B}}:(1)0_u^{ + } $$ states of molecular chlorine.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4343, doi. 10.1007/s00894-012-1429-9
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35
Solvent effect on cation-π interactions with Al.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4349, doi. 10.1007/s00894-012-1433-0
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36
Molecular mechanism of the enhanced virulence of 2009 pandemic Influenza A (H1N1) virus from D222G mutation in the hemagglutinin: a molecular modeling study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4355, doi. 10.1007/s00894-012-1423-2
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37
DFT studies on one-electron oxidation and one-electron reduction for 2- and 4-aminopyridines.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4367, doi. 10.1007/s00894-012-1446-8
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38
Induced chirality in fisetin upon binding to serum albumin: experimental circular dichroism and TDDFT calculations.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4381, doi. 10.1007/s00894-012-1444-x
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39
Interaction between alkaline earth cations and oxo ligands: a DFT study of the affinity of Mg for carbonyl ligands.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4389, doi. 10.1007/s00894-012-1448-6
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40
Lead compound design for TPR/COX dual inhibition.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4397, doi. 10.1007/s00894-012-1435-y
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41
Rational design of a nitrite reductase based on myoglobin: a molecular modeling and dynamics simulation study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4409, doi. 10.1007/s00894-012-1451-y
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42
Exploring the substructural space of indole-3-carboxamide derivatives binding to renin: a novel active-site spatial partitioning approach.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4417, doi. 10.1007/s00894-012-1434-z
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43
NMR and NQR study of Si-doped (6,0) zigzag single-walled aluminum nitride nanotube as n or P -semiconductors.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4427, doi. 10.1007/s00894-012-1443-y
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44
Iterative experimental and virtual high-throughput screening identifies metabotropic glutamate receptor subtype 4 positive allosteric modulators.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4437, doi. 10.1007/s00894-012-1441-0
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45
Theoretical study of the interaction between 5-methylcytosine and acrylamide.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4447, doi. 10.1007/s00894-012-1426-z
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46
Active components of frequently used β-blockers from the aspect of computational study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4491, doi. 10.1007/s00894-012-1457-5
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47
Fractal dimension as a measure of surface roughness of G protein-coupled receptors: implications for structure and function.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4465, doi. 10.1007/s00894-012-1431-2
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48
Electric field effect on (6,0) zigzag single-walled aluminum nitride nanotube.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4477, doi. 10.1007/s00894-012-1440-1
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49
Stochastic simulation of structural properties of natively unfolded and denatured proteins.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4503, doi. 10.1007/s00894-012-1456-6
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50
Molecular structure and effects of intermolecular hydrogen bonding on the vibrational spectrum of trifluorothymine, an antitumor and antiviral agent.
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- Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4453, doi. 10.1007/s00894-012-1449-5
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- Article