Electronic polarization stabilizes tertiary structure prediction of HP-36.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2195-7
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- Publication type:
- Article
Works matching IS 16102940 AND DT 2014 AND VI 20 AND IP 4
Results: 51
1
2
Molecular dynamics investigation of Helicobacter pylori chemotactic protein CheY1 and two mutants.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2212-x
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- Publication type:
- Article
3
Full kinetics investigation of the formation reaction of phosphonate esters in the gas-phase: a theoretical study.
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- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2103-1
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- Publication type:
- Article
4
Adsorption of HCN on reduced graphene oxides: a first-principles study.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2214-8
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- Publication type:
- Article
5
Zinc-, cadmium-, and mercury-containing one-dimensional tetraphenylporphyrin arrays: a DFT study.
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- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2206-8
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- Publication type:
- Article
6
DFT study of the mechanism of the reaction of aminoguanidine with methylglyoxal.
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- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2202-z
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- Publication type:
- Article
7
Switching the conductance of a molecular junction using a proton transfer reaction.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2163-2
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- Publication type:
- Article
8
Mechanical, electronic, and optical properties of BiS and BiSe compounds: first principle investigations.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2180-1
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- Publication type:
- Article
9
Understanding the high reactivity of triazolinediones in Diels-Alder reactions. A DFT study.
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- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2207-7
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- Publication type:
- Article
10
DFT investigation of the vibrational properties of GC Watson-Crick and Hoogsteen base pairs in the presence of Mg, Ca, and Cu ions.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2220-x
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- Publication type:
- Article
11
Molecular interaction of PCB180 to human serum albumin: insights from spectroscopic and molecular modelling studies.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2098-7
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- Publication type:
- Article
12
Structures and electro-optical properties of Möbius [n]Cyclacenes[13-18]: a theoretical study.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2201-0
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- Publication type:
- Article
13
Theoretical insight on novel donor-acceptor exTTF-based dyes for dye-sensitized solar cells.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2188-6
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- Publication type:
- Article
14
Recognition of 2′,5′-linked oligoadenylates by human ribonuclease L: molecular dynamics study.
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- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2123-x
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- Publication type:
- Article
15
Empty versus filled polyhedra: 11 vertex bare germanium clusters.
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- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2193-9
- By:
- Publication type:
- Article
16
A combined experimental and computational study of the esterification reaction of glycerol with acetic acid.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2167-y
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- Publication type:
- Article
17
Two new atom centered fragment descriptors and scoring function enhance classification of antibacterial activity.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2164-1
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- Publication type:
- Article
18
ReaxFF molecular dynamics simulations of CO collisions on an O-preadsorbed silica surface.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2160-5
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- Publication type:
- Article
19
Theoretical investigation on the structure and performance of N, N′-azobis-polynitrodiazoles.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2155-2
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- Publication type:
- Article
20
Sumanene and its adsorption properties towards CO, CO and NH molecules.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2170-3
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- Publication type:
- Article
21
A quantum chemistry study on thermochemical properties of high energy-density endothermic hydrocarbon fuel JP-10.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2183-y
- By:
- Publication type:
- Article
22
Computational studies on the energetic properties of polynitroxanthines.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2204-x
- By:
- Publication type:
- Article
23
Mechanism of OH-initiated atmospheric oxidation of E/Z-CFCF = CFCF: a quantum mechanical study.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2179-7
- By:
- Publication type:
- Article
24
Definition of the binding mode of phosphoinositide 3-kinase α-selective inhibitor A-66S through molecular dynamics simulation.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2166-z
- By:
- Publication type:
- Article
25
On the regioselectivity of the mononuclear copper-catalyzed cycloaddition of azide and alkynes (CuAAC). A quantum chemical topological study.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2187-7
- By:
- Publication type:
- Article
26
Acidity in DMSO from the embedded cluster integral equation quantum solvation model.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2161-4
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- Publication type:
- Article
27
Theoretical and experimental investigation of stability and spectra of doped Ag:ZnSe nanocrystals.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2184-x
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- Publication type:
- Article
28
Theoretical study on the mechanisms of polyethylene electrical breakdown strength increment by the addition of voltage stabilizers.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2211-y
- By:
- Publication type:
- Article
29
Theoretical study of oxidation of monovacancies in hexagonal boron nitride ( h-BN) sheet by oxygen molecules.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2197-5
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- Publication type:
- Article
30
Novel hydrazine derivatives as selective DPP-IV inhibitors: findings from virtual screening and validation through molecular dynamics simulations.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2118-7
- By:
- Publication type:
- Article
31
Theoretical investigation on the crystal structures and electron transport properties of several nitrogen-rich pentacene derivatives.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2158-z
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- Publication type:
- Article
32
Implementing electrostatic polarization cannot fill the gap between experimental and theoretical measurements for the ultrafast fluorescence decay of myoglobin.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2189-5
- By:
- Publication type:
- Article
33
Density functional theory study of mixed-phase TiO: heterostructures and electronic properties.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2215-7
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- Publication type:
- Article
34
Microhydration of caesium compounds: Cs, CsOH, CsI and CsI complexes with one to three HO molecules of nuclear safety interest.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2218-4
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- Publication type:
- Article
35
CNXeCl and CNXeBr species as halogen bond donors: a quantum chemical study on the structure, properties, and nature of halogen···nitrogen interactions.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2203-y
- By:
- Publication type:
- Article
36
Computational investigations into the substituent effects of -N, -NF, -NO, and -NH on the structure, sensitivity and detonation properties of N, N′-azobis(1, 2, 4-triazole).
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2148-1
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- Publication type:
- Article
37
Mechanistic aspects of the lycopodine Michael-Claisen domino cyclization.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2173-0
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- Publication type:
- Article
38
Theoretical studies on benzo[1,2,4]triazine-based high-energy materials.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2205-9
- By:
- Publication type:
- Article
39
Calculation of the two-dimensional non-separable partition function for two molecular systems.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2190-z
- By:
- Publication type:
- Article
40
C torsion angles as a flexible criterion to extract secrets from a molecular dynamics simulation.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2196-6
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- Publication type:
- Article
41
Effect of stepwise microhydration on the guanidinium···π interaction.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2209-5
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- Publication type:
- Article
42
Host-guest complexes of calix[4]tubes - prediction of ion selectivity by quantum chemical calculations VI.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2200-1
- By:
- Publication type:
- Article
43
Determination of the shape and curvature of nonplanar lipid bilayers that are bent in a single plane in molecular dynamics simulations.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2176-x
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- Publication type:
- Article
44
Mutations in herpes simplex virus gD protein affect receptor binding by different molecular mechanisms.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2192-x
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- Publication type:
- Article
45
A study of the rotational barriers for some organic compounds using the G3 and G3CEP theories.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2199-3
- By:
- Publication type:
- Article
46
Roles of electrostatic interaction and dispersion in CH···CH, CH···π, and π···π ethylene dimers.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2185-9
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- Publication type:
- Article
47
A quantum chemistry study of natural gas hydrates.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2182-z
- By:
- Publication type:
- Article
48
Discovery of new druggable sites in the anti-cholesterol target HMG-CoA reductase by computational alanine scanning mutagenesis.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2178-8
- By:
- Publication type:
- Article
49
Theoretical study on absorption and emission spectra of adenine analogues.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2100-4
- By:
- Publication type:
- Article
50
Multipolar electrostatics based on the Kriging machine learning method: an application to serine.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2172-1
- By:
- Publication type:
- Article