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Showing results 7 to 26 of 38
Issue DateTitleAuthor(s)
2013CENCALC : a computational tool for conformational entropy calculations from molecular simulationsSuárez Álvarez, Ernesto; Díaz Fernández, Natalia; Méndez Hurtado, Jefferson; Suárez Rodríguez, Dimas
2014A combined semiempirical and DFT computational protocol for studying bioorganometallic complexes: Application to molybdocene-cysteine complexesSuárez Rodríguez, Dimas; Díaz Fernández, Natalia; López Rodríguez, Ramón
2017Conformational and entropy analyses of extended molecular dynamics simulations of alpha-, beta- and gamma-cyclodextrins and of the beta-cyclodextrin/nabumetone complexSuárez Rodríguez, Dimas; Díaz Fernández, Natalia
2014Direct methods for computing single-molecule entropies from molecular simulationsSuárez Rodríguez, Dimas; Díaz Fernández, Natalia
2008Entropic Control of the Relative Stability of Triple-helical Collagen Peptide ModelsSuárez Álvarez, Ernesto; Díaz Fernández, Natalia; Suárez Rodríguez, Dimas
2011Entropy Calculations of Single Molecules by Combining the Rigid-Rotor and Harmonic-Oscillator Approximations with Conformational Entropy Estimations from Molecular Dynamics SimulationsSuárez Álvarez, Ernesto; Díaz Fernández, Natalia; Suárez Rodríguez, Dimas
2015Extensive Simulations of the Full-Length Matrix Metalloproteinase-2 Enzyme in a Prereactive Complex with a Collagen Triple-Helical PeptideDíaz Fernández, Natalia; Suárez Rodríguez, Dimas
2019Fluorine conformational effects characterized by energy decomposition analysisDíaz Fernández, Natalia; Jiménez Grávalos, Fernando; Suárez Rodríguez, Dimas; Francisco Miguélez, Evelio; Martín Pendás, Ángel
2008From the X-ray Compact Structure to the Elongated Form of the Full-Length MMP-2 Enzyme in Solution: A Molecular Dynamics StudyDíaz Fernández, Natalia; Suárez Álvarez, Dimas; Valdés González, Haydee
7-Jun-2001Hidrólisis y aminólisis de antibióticos b-lactámicos: una aproximación teóricaDíaz Fernández, Natalia
2019Individual precursors of student homework behavioral engagement: The role of intrinsic motivation, perceived homework utility and homework attitudeDíaz Fernández, Natalia; Regueiro, Bibiana; Estévez, Iris; Ferradás, María del Mar; Guisande, M. Adelina; Rodríguez, Susana
2014An integrated computational and experimental approach to gaining selectivity for MMP-2 within the gelatinase subfamilyFabre, Benjamin; Filipiak, Kamila; Díaz Fernández, Natalia; Zapico, José María; Suárez Álvarez, Dimas; Ramos, Ana; Pascual Teresa, Beatriz de
2018Interacting Quantum Atoms Approach and Electrostatic Solvation Energy: Assessing Atomic and Group Solvation ContributionsJiménez Grávalos, Fernando; Díaz Fernández, Natalia; Francisco Miguélez, Evelio; Martín Pendás, Ángel; Suárez Rodríguez, Dimas
2010Interdomain Conformations in the Full-Length MMP-2 Enzyme Explored by Protein-Protein Docking Calculations Using pyDockValdés González, Haydee; Díaz Fernández, Natalia; Suárez Álvarez, Dimas; Fernández Recio, Juan
2010Kinetic and binding effects in peptide substrate selectivity of matrix metalloproteinase-2: Molecular dynamics and QM/MM calculationsDíaz Fernández, Natalia; Suárez Rodríguez, Dimas; Suárez Álvarez, Ernesto
2017Ligand Strain and Entropic Effects on the Binding of Macrocyclic and Linear Inhibitors: Molecular Modeling of Penicillopepsin ComplexesSuárez Rodríguez, Dimas; Díaz Fernández, Natalia
2009Molecular dynamics and quantum mechanical calculations on the mononuclear zinc-ß-lactamase from Bacillus cereus: Protonation state of the active site and imipenem bindingSuárez Rodríguez, Dimas; Suárez Álvarez, Ernesto; Díaz Fernández, Natalia
2008Molecular dynamics simulations of the active matrix metalloproteinase-2: Positioning of the N-terminal fragment and binding of a small peptide substrateDíaz Fernández, Natalia; Suárez Rodríguez, Dimas
2017Molecular dynamics studies of matrix metalloproteasesDíaz Fernández, Natalia; Suárez Rodríguez, Dimas
2015Molecular Modeling of Bioorganometallic Compounds: Thermodynamic Properties of Molybdocene-Glutathione Complexes and Mechanism of Peptide HydrolysisSuárez Rodríguez, Dimas; Díaz Fernández, Natalia
Showing results 7 to 26 of 38

 

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