Self-consistent field convergence for proteins: a comparison of full and localized-molecular-orbital schemes.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2159-y
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- Publication type:
- Article
Works matching IS 16102940 AND DT 2014 AND VI 20 AND IP 3
Results: 57
1
2
Insights into the influence of 5-HT2c aminoacidic variants with the inhibitory action of serotonin inverse agonists and antagonists.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2120-0
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- Publication type:
- Article
3
The X∙∙∙Au interactions in the CFX (X = Cl, Br) ∙∙∙Au ( n = 2, 3, and 4) complexes.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2133-8
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- Publication type:
- Article
4
Small cobalt clusters encapsulated inside SiC nanocages: electronic and magnetic properties.
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- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2145-4
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- Publication type:
- Article
5
Density functional theory and molecular dynamics study of the uranyl ion (UO).
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2150-7
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- Publication type:
- Article
6
Experimental and theoretical study of the mechanism of hydrolysis of substituted phenyl hexanoates catalysed by globin in the presence of surfactant.
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- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2096-9
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- Publication type:
- Article
7
Nanomechanics of β-rich proteins related to neuronal disorders studied by AFM, all-atom and coarse-grained MD methods.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2144-5
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- Publication type:
- Article
8
Electronic and ionization spectra of 1,1-diamino-2,2-dinitroethylene, FOX-7.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2095-x
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- Publication type:
- Article
9
Steered molecular dynamics identifies critical residues of the Nodamura virus B2 suppressor of RNAi.
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- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2092-0
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- Publication type:
- Article
10
Density functional theory study of small X-doped Mg (X = Fe, Co, Ni, n = 1-9) bimetallic clusters: equilibrium structures, stabilities, electronic and magnetic properties.
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- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2087-x
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- Publication type:
- Article
11
A B3LYP and MP2(full) theoretical investigation on the cooperativity effect between hydrogen-bonding and cation-molecule interactions and thermodynamic property in the 1: 2 (Na: N-(Hydroxymethyl)acetamide) ternary complex.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2154-3
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- Publication type:
- Article
12
First-principles study of Carbz-PAHTDDT dye sensitizer and two Carbz-derived dyes for dye sensitized solar cells.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2177-9
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- Publication type:
- Article
13
Theoretical study of the ring expansion reaction mechanism of cyclopropenylidene with azetidine.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2088-9
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- Publication type:
- Article
14
Homology modeling and virtual screening for antagonists of protease from yellow head virus.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2116-9
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- Publication type:
- Article
15
A theoretical study on ascorbic acid dissociation in water clusters.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2128-5
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- Publication type:
- Article
16
Encapsulation of alkyl and aryl derivatives of quaternary ammonium cations within cucurbit[n]uril ( n = 6,7) and their inverted diastereomers: density functional investigations.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2138-3
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- Publication type:
- Article
17
Ab initio study of the structures and electronic states of small neutral and ionic DABCO - Ar clusters.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2135-6
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- Publication type:
- Article
18
Scytonin, a novel cyanobacterial photoprotective pigment: calculations of Raman spectroscopic biosignatures.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2157-0
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- Publication type:
- Article
19
UV-vis absorption spectrum of a novel Ru(II) complex intercalated in DNA: [Ru(2,2′-bipy)(dppz)(2,2′-ArPy)].
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2082-2
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- Publication type:
- Article
20
Effect of protonation and hydrogen bonding on 2, 4, 6-substituted pyrimidine and its salt complex-experimental and theoretical evidence.
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- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2139-2
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- Publication type:
- Article
21
Theoretical study of absorption of 2,2,6,6-tetramethylpiperidine-1-oxoammonium cation (TEMPO) on TiO(110) rutile surface.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2149-0
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- Publication type:
- Article
22
2D-QSPR/DFT studies of aryl-substituted PNP-Cr-based catalyst systems for highly selective ethylene oligomerization.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2129-4
- By:
- Publication type:
- Article
23
The influence of anharmonic and solvent effects on the theoretical vibrational spectra of the guanine-cytosine base pairs in Watson-Crick and Hoogsteen configurations.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2113-z
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- Publication type:
- Article
24
In silico analysis on structure and DNA binding mode of AtNAC1, a NAC transcription factor from Arabidopsis thaliana.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2117-8
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- Publication type:
- Article
25
Rational design of organoboron derivatives as chemosensors for fluoride and cyanide anions and charge transport and luminescent materials for organic light-emitting diodes.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2169-9
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- Publication type:
- Article
26
In pursuit of negative Fukui functions: molecules with very small band gaps.
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- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2162-3
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- Article
27
Quantum chemical investigations of the water exchange mechanism on [Al(HO)(L)] as a function of the donor strength of the anionic L.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2083-1
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- Article
28
Charge distribution analysis in $$ {\mathbf{Ag}}_{\mathbf{n}}^{\mathbf{m}+} $$clusters: molecular modeling and DFT calculations.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2111-1
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- Publication type:
- Article
29
Insights from quantum chemistry into piperazine-based ionic liquids and their behavior with regard to CO.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2107-x
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- Publication type:
- Article
30
Quantum chemical DFT study of the interaction between molecular oxygen and FeN complexes, and effect of the macrocyclic ligand.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2131-x
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- Publication type:
- Article
31
In silico and in vivo studies of molecular structures and mechanisms of AtPCS1 protein involved in binding arsenite and/or cadmium in plant cells.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2104-0
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- Publication type:
- Article
32
Experimental and theoretical assignment of the vibrational spectra of triazoles and benzotriazoles. Identification of IR marker bands and electric response properties.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2078-y
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- Publication type:
- Article
33
Stimulation of N−glycoside transfer in deoxythymidine glycol: mechanism of the initial step in base excision repair.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2168-x
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- Publication type:
- Article
34
A density functional theory study of paramagnetic cyclopentadienylcobalt(III) derivatives: fluoride versus cyanide.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2153-4
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- Publication type:
- Article
35
ReaxFF molecular dynamics simulations of the initial pyrolysis mechanism of unsaturated triglyceride.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2127-6
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- Publication type:
- Article
36
Homodimers of Cytosine and 1-MethylCytosine. A DFT study of geometry, relative stability and H-NMR shifts in gas-phase and selected solvents.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2115-x
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- Publication type:
- Article
37
3D-dynamic representation of DNA sequences.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2141-8
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- Publication type:
- Article
38
Ab-initio study of structural, electronic, and transport properties of zigzag GaP nanotubes.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2171-2
- By:
- Publication type:
- Article
39
Different proton transfer channels for the transformation of zwitterionic alanine-(HO) to nonzwitterionic alanine-(HO): a density functional theory study.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2124-9
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- Publication type:
- Article
40
Reaction mechanism of methylamine decomposition on Ru(0001): a density functional theory study.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2137-4
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- Publication type:
- Article
41
The unrestricted local properties: application in nanoelectronics and for predicting radicals reactivity.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2134-7
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- Publication type:
- Article
42
Stereodynamic study of the reaction H(S) + ClO(Π) → HO(Π) + Cl(P) via quasi-classical trajectory calculations.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2151-6
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- Publication type:
- Article
43
Theoretical investigation on the healing mechanism of divacancy defect in CNT growth by CH and CH.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2125-8
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- Publication type:
- Article
44
Investigation of plausible mechanistic pathways in hydrogenation of η-(CH)Ta(H)=CH: an analysis using DFT and AIM techniques.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2132-9
- By:
- Publication type:
- Article
45
Accurate simulation of geometry, singlet-singlet and triplet-singlet excitation of cyclometalated iridium(III) complex.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2108-9
- By:
- Publication type:
- Article
46
Atomistic simulation studies of the α/ β-glucoside and galactoside in anhydrous bilayers: effect of the anomeric and epimeric configurations.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2165-0
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- Publication type:
- Article
47
A computational model of the glycine tautomerization reaction in aqueous solution.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2147-2
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- Publication type:
- Article
48
Targeted studies on the interaction of nicotine and morin molecules with amyloid β-protein.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2109-8
- By:
- Publication type:
- Article
49
An all-atom force field developed for ZnO(RCO) metal organic frameworks.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2146-3
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- Publication type:
- Article
50
Water-mediated potassium acetate intercalation in kaolinite as revealed by molecular simulation.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2140-9
- By:
- Publication type:
- Article