Works matching IS 16102940 AND DT 2020 AND VI 26 AND IP 8
Results: 31
Theoretical prediction of the impact sensitivities of energetic C-nitro compounds.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04481-7
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- Article
Design and characteristics of novel PVA/PEG/Y<sub>2</sub>O<sub>3</sub> structure for optoelectronics devices.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04479-1
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- Article
Immobilization of UiO-67 with photochromic spiropyrans: a quantum chemical study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04478-2
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- Article
Surface dynamics of genomic DNAs upon lowering the pH, in the presence of graphene/AgNPs-based SERS detection platform.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04477-3
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Effects of molecular vacancy and ethylenediamine on structural and electronic properties of CH<sub>3</sub>NO<sub>2</sub> surfaces.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04476-4
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Insight into natural inhibitors and bridging docking to dynamic simulation against sugar Isomerase (SIS) domain protein.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04475-5
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- Article
Crystal morphology prediction of 2,2′,4,4′,6,6'-hexanitrostilbene (HNS) by molecular scale simulation.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04474-6
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- Article
Molecular modeling and simulation study of homoserine kinase as an effective leishmanial drug target.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04473-7
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Molecular dynamics simulation of siRNA loading into a nanoemulsion as a potential carrier.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04471-9
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- Article
A computational strategy to understand structure-activity relationship of 1,3-disubstituted imidazole [1,5-α] pyrazine derivatives described as ATP competitive inhibitors of the IGF-1 receptor related to Ewing sarcoma.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04470-w
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- Article
Dynamic probing of structural evolution for Co<sub>50</sub>Ni<sub>50</sub> metallic glass during pressurized cooling using atomistic simulation.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04468-4
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- Article
Structure-based discovery of small molecule APC-Asef interaction inhibitors: In silico approaches and molecular dynamics simulations.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04467-5
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- Article
Effects of L-serine amino acid functionalization on electronic properties of a graphene plane in comparison with oxygen functionalization.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04466-6
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Correction to: Insights into the mechanism(s) of digestion of crystalline cellulose by plant class C GH9 endoglucanases.
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- 2020
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- Correction Notice
Effect of salt concentration on properties of mixed carbonate-based electrolyte for Li-ion batteries: a molecular dynamics simulation study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04464-8
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The electronic structure of van der Waals heterostructures formed by the nanoflakes of black phosphorene with those of graphene and haeckelites: their complexes with Li.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04463-9
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- Article
Modeling of butyric acid recognition by molecular imprinted polyimide.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04462-w
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- Article
Theoretical investigation into the cooperativity effect of 1,4-dimethoxy-d-glucosamine complex with Na<sup>+</sup> and H<sub>2</sub>O.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04461-x
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Computer simulation aided preparation of molecularly imprinted polymers for separation of bilobalide.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04460-y
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- Article
Molecular basis of the beta-lactamase protein using comparative modelling, drug screening and molecular dynamics studies to understand the resistance of β-lactam antibiotics.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04459-5
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- Article
Influence of the second layer on geometry and spectral properties of doped two-dimensional hexagonal boron nitride.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04456-8
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- Article
A molecular dynamics study on the buckling behavior of single-walled carbon nanotubes filled with gold nanowires.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04454-w
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Effect of substitutional and vacancy defects on the electrical and mechanical properties of 2D-hexagonal boron nitride.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04452-y
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- Article
Designing a novel material with considerable nonlinear optical responses based on the bicorannulenyl molecule.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04450-0
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- Article
Approximate energy spectra of improved generalized Mobius square potential (IGMSP) for some diatomic hydride molecules.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04449-7
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Theoretical study of CO<sub>2</sub> hydrogenation on Cu surfaces.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04448-8
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Computational investigation of cobalt and copper bis (oxothiolene) complexes as an alternative for olefin purification.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04445-x
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Inverse in silico–in vitro fishing of unexpected paroxetine kinase targets from tumor druggable kinome.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04444-y
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Investigation on mechanical behaviors of Cu-Ni binary alloy nanopillars: a molecular dynamics study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04440-2
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- Article
Radial distribution function for liquid gallium from experimental structure factor: a Hopfield neural network approach.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04436-y
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- Article
Novel B-C binary fullerenes following the isolated B<sub>4</sub>C<sub>3</sub> hexagonal pyramid rule.
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- Journal of Molecular Modeling, 2020, v. 26, n. 8, p. N.PAG, doi. 10.1007/s00894-020-04425-1
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