Publicacions (33) Publicacions de María Elena Alvira Lechuz

2024

  1. Influence of degree of substitution on the hydroxypropyl-β-cyclodextrin complexation with rifampicin in water solution: a molecular simulation

    Journal of Molecular Modeling, Vol. 30, Núm. 4

2023

  1. Theoretical study of structures and charge distributions of 2-, 3- and 6-hydroxypropyl-β-cyclodextrin with different degrees of substitution

    Journal of Biomolecular Structure and Dynamics, Vol. 41, Núm. 20, pp. 10582-10590

2020

  1. Molecular Simulation of the Separation of Some Amino Acid Enantiomers by β-Cyclodextrin in Gas-Phase

    Frontiers in Chemistry, Vol. 8

2019

  1. Molecular simulation of the separation of isoleucine enantiomers by β-cyclodextrin

    Molecules, Vol. 24, Núm. 6

2018

  1. Theoretical study of the β-cyclodextrin inclusion complex formation of eugenol in water

    Molecules, Vol. 23, Núm. 4

2017

  1. Influence of solvent polarity on the separation of leucine enantiomers by β-cyclodextrin: a molecular mechanics and dynamics simulation

    Tetrahedron Asymmetry, Vol. 28, Núm. 10, pp. 1414-1422

  2. Influence of valine enantiomer configuration on the molecular dynamics simulation of their separation by Β-cyclodextrin

    Chemical Physics Letters, Vol. 679, pp. 31-37

  3. Molecular Dynamics Study of the Factors Influencing the β-Cyclodextrin Inclusion Complex Formation of the Isomers of Linear Molecules

    Journal of Chemistry, Vol. 2017

  4. Treatment of the scar after arthroscopic surgery on a knee

    Journal of Bodywork and Movement Therapies, Vol. 21, Núm. 2, pp. 328-333

2015

  1. Theoretical study of the separation of valine enantiomers by β-cyclodextrin with different solvents: a molecular mechanics and dynamics simulation

    Tetrahedron Asymmetry, Vol. 26, Núm. 15-16, pp. 853-860

2013

  1. Molecular dynamics study of the influence of solvents on the chiral discrimination of alanine enantiomers by β-cyclodextrin

    Tetrahedron Asymmetry, Vol. 24, Núm. 19, pp. 1198-1206

2011

  1. Stereochemical features of the physisorption of linear molecules in β-cyclodextrin

    Supramolecular Chemistry, Vol. 23, Núm. 7, pp. 550-557

2010

  1. Capacity of small molecules to form β-cyclodextrin inclusion complexes

    Supramolecular Chemistry, Vol. 22, Núm. 3, pp. 156-162

  2. The effect of molecular structure on confinement inside the β-cyclodextrin cavity

    Handbook of Computational Chemistry Research (Nova Science Publishers, Inc.), pp. 193-214

2009

  1. Mobility of linear molecules inside and around β-cyclodextrin

    Molecular Physics, Vol. 107, Núm. 16, pp. 1697-1704

2008

  1. Enantiodiscrimination of equol in β-cyclodextrin: An experimental and computational study

    Journal of Inclusion Phenomena and Macrocyclic Chemistry, Vol. 60, Núm. 1-2, pp. 103-113

2007

  1. A continuum model for van der Waals interaction between β-cyclodextrin and linear molecules: Part 1

    Chemical Physics Letters, Vol. 439, Núm. 1-3, pp. 252-257

  2. A continuum model for van der Waals interaction between β-cyclodextrin and linear molecules: Part 2

    Chemical Physics Letters, Vol. 439, Núm. 1-3, pp. 258-263

  3. Simulation of the physisorption of linear molecules in β-cyclodextrin

    Journal of Inclusion Phenomena and Macrocyclic Chemistry

1999

  1. Molecular modelling study for chiral separation of equol enantiomers by β-cyclodextrin

    Chemical Physics, Vol. 240, Núm. 1-2, pp. 101-108