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The intrinsic helical propensities of the helical fragments in prion protein under neutral and low pH conditions: a replica exchange molecular dynamics study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4897, doi. 10.1007/s00894-013-1985-7
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- Article
Theoretical study on cooperative effects between X⋯N and X⋯Carbene halogen bonds (X = F,Cl,Br and I).
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4797, doi. 10.1007/s00894-013-1983-9
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- Article
Can Satraplatin be hydrated before the reduction process occurs? The DFT computational study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4669, doi. 10.1007/s00894-012-1442-z
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- Article
Insight into the structural stability of wild type and mutants of the tobacco etch virus protease with molecular dynamics simulations.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4865, doi. 10.1007/s00894-013-1930-9
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- Article
A comparative DFT study on aquation and nucleobase binding of ruthenium (II) and osmium (II) arene complexes.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4849, doi. 10.1007/s00894-013-1987-5
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- Article
Theoretical studies on the structure, thermochemical and detonation properties of amino and nitroso substituted 1,2,4-triazol-5-one-N-oxides.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4741, doi. 10.1007/s00894-013-1966-x
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- Article
Molecular dynamics simulation of cross-linked urea-formaldehyde polymers for self-healing nanocomposites: prediction of mechanical properties and glass transition temperature.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 5053, doi. 10.1007/s00894-013-1996-4
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- Article
Influence of doped nitrogen and vacancy defects on the thermal conductivity of graphene nanoribbons.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4781, doi. 10.1007/s00894-013-1937-2
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- Article
Theoretical description of halogen bonding - an insight based on the natural orbitals for chemical valence combined with the extended-transition-state method (ETS-NOCV).
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4681, doi. 10.1007/s00894-012-1474-4
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- Article
Optimized CGenFF force-field parameters for acylphosphate and N-phosphonosulfonimidoyl functional groups.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 5075, doi. 10.1007/s00894-013-1990-x
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- Article
Congratulations to Professor Pavel Mach on the occasion of his 60th birthday.
- Published in:
- 2013
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- Publication type:
- Editorial
Molecular interactions between fenoterol stereoisomers and derivatives and the β-adrenergic receptor binding site studied by docking and molecular dynamics simulations.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4919, doi. 10.1007/s00894-013-1981-y
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- Publication type:
- Article
Regulation of the transient receptor potential channel TRPA1 by its N-terminal ankyrin repeat domain.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4689, doi. 10.1007/s00894-012-1505-1
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- Article
A DFT study of the AlCl-catalyzed Friedel-Crafts acylation of phenyl aromatic compounds.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4947, doi. 10.1007/s00894-013-1984-8
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- Publication type:
- Article
Exploring surface reactivity of phosphorous-doped (6,0) and (4,4) BC3 nanotubes: a DFT study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4877, doi. 10.1007/s00894-013-1978-6
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- Article
Conformational analysis and intramolecular hydrogen bonding of cis-3-aminoindan-1-ol: a quantum chemical study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4837, doi. 10.1007/s00894-013-1989-3
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- Publication type:
- Article
Design of Lewis acid-base complex: enhancing the stability and first hyperpolarizability of large excess electron compound.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4805, doi. 10.1007/s00894-013-1982-x
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- Publication type:
- Article
Destabilization of the MutSα's protein-protein interface due to binding to the DNA adduct induced by anticancer agent carboplatin via molecular dynamics simulations.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4969, doi. 10.1007/s00894-013-1998-2
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- Publication type:
- Article
DFT and docking studies of rhodostreptomycins A and B and their interactions with solvated/nonsolvated Mg and Ca ions.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4823, doi. 10.1007/s00894-013-1952-3
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- Article
Structure and spectral characteristics of diquat-cucurbituril complexes from density functional theory.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 5113, doi. 10.1007/s00894-013-1980-z
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- Article
Theoretical investigations on the synthesis mechanism of cyanuric acid from NH and CO.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 5037, doi. 10.1007/s00894-013-2003-9
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- Publication type:
- Article
Molecular basis of lateral force spectroscopy nano-diagnostics: computational unbinding of autism related chemokine MCP-1 from IgG antibody.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4773, doi. 10.1007/s00894-013-1972-z
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- Publication type:
- Article
Effect of the aminoacid composition of model α-helical peptides on the physical properties of lipid bilayers and peptide conformation: a molecular dynamics simulation.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4723, doi. 10.1007/s00894-012-1550-9
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- Article
Theoretical investigation on the kinetics and branching ratio of the gas phase reaction of sevoflurane with Cl atom.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4815, doi. 10.1007/s00894-013-1977-7
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- Publication type:
- Article
Effect of surface hydroxyls on dimethyl ether synthesis over the γ-AlO in liquid paraffin: a computational study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4959, doi. 10.1007/s00894-013-1993-7
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- Publication type:
- Article
DFT model cluster studies of O2 adsorption on hydrogenated titania sub-nanoparticles.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 5063, doi. 10.1007/s00894-013-2000-z
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- Publication type:
- Article
A theoretical investigation on the conformation and the interaction of CHFOCFCHF (desflurane II) with one water molecule.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 5045, doi. 10.1007/s00894-013-2016-4
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- Publication type:
- Article
Redox and Lewis acid-base activities through an electronegativity-hardness landscape diagram.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4857, doi. 10.1007/s00894-013-1986-6
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- Article
Thiophenic compounds adsorption on Na(I)Y and rare earth exchanged Y zeolites: a density functional theory study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4789, doi. 10.1007/s00894-013-1954-1
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- Article
Non-covalent interactions - QTAIM and NBO analysis.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4713, doi. 10.1007/s00894-012-1463-7
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- Publication type:
- Article
Armchair BN nanotubes-levothyroxine interactions: a molecular study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4991, doi. 10.1007/s00894-013-1999-1
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- Publication type:
- Article
Interaction of organic solvents with protein structures at protein-solvent interface.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4701, doi. 10.1007/s00894-012-1507-z
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- Article
Ligation of water to magnesium chelates of biological importance.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4661, doi. 10.1007/s00894-012-1459-3
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- Article
Stereoselectivity of chalcone isomerase with chalcone derivatives: a computational study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4753, doi. 10.1007/s00894-013-1975-9
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- Article
The use of supramolecular structures as protein ligands.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4731, doi. 10.1007/s00894-012-1744-1
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- Article
International conference on 'Modeling interaction in biomolecules 2011', in Kutná Hora, September 4th-9th, 2011.
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- 2013
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- Publication type:
- Editorial
Computational and experimental studies of the electronic excitation spectra of EDTA and DTPA substituted tetraphenylporphyrins and their Lu complexes.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4631, doi. 10.1007/s00894-012-1400-9
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- Publication type:
- Article
Binding selectivity studies of PKBα using molecular dynamics simulation and free energy calculations.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 5097, doi. 10.1007/s00894-013-1997-3
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- Publication type:
- Article
Competition and interplay between the lithium bonding and hydrogen bonding: RC···HY···LiY and RC···LiY···HY triads as a working model (R=H, CH; Y=CN, NC).
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 5031, doi. 10.1007/s00894-013-2006-6
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- Publication type:
- Article
The competition of C-X⋯O=P halogen bond and π-hole⋯O=P bond between halopentafluorobenzenes CFX (X=F, Cl, Br, I) and triethylphosphine oxide.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 5007, doi. 10.1007/s00894-013-2007-5
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- Publication type:
- Article
The study of interactions between DNA and PcrA DNA helicase by using targeted molecular dynamic simulations.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4997, doi. 10.1007/s00894-013-2008-4
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- Publication type:
- Article
A knowledge-based halogen bonding scoring function for predicting protein-ligand interactions.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 5015, doi. 10.1007/s00894-013-2005-7
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- Publication type:
- Article
Gas phase acidities of N-substituted amine-boranes.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 5089, doi. 10.1007/s00894-013-2001-y
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- Publication type:
- Article
Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4651, doi. 10.1007/s00894-012-1428-x
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- Publication type:
- Article
Theoretical study of electronic absorptions in aminopyridines - TCNE CT complexes by quantum chemical methods, including solvent.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4639, doi. 10.1007/s00894-012-1437-9
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- Publication type:
- Article
Discovery of σ-hole interactions involving ylides.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4887, doi. 10.1007/s00894-013-1992-8
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- Publication type:
- Article
Easy methods to study the smart energetic TNT/CL-20 co-crystal.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4909, doi. 10.1007/s00894-013-1988-4
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- Publication type:
- Article
Conformational flexibility of the leucine binding protein examined by protein domain coarse-grained molecular dynamics.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4931, doi. 10.1007/s00894-013-1991-9
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- Publication type:
- Article
Do coinage metal anions interact with substituted benzene derivatives?
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4763, doi. 10.1007/s00894-013-1965-y
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- Publication type:
- Article