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Browsing by Author Suárez Rodríguez, Dimas

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Issue DateTitleAuthor(s)
2011Ab Initio Benchmark Calculations on Ca(II) Complexes and Assessment of Density Functional Theory MethodologiesSuárez Rodríguez, Dimas; Rayón Rico, Víctor Manuel; Díaz Fernández, Natalia; Valdés González, Haydee
2019Affinity Calculations of Cyclodextrin Host-Guest Complexes: Assessment of Strengths and Weaknesses of End-Point Free Energy MethodsSuárez Rodríguez, Dimas; Díaz Fernández, Natalia
2020Alkali and Alkaline-Earth Cations in Complexes with Small Bioorganic Ligands: Ab Initio Benchmark Calculations and Bond Energy DecompositionLópez, Roberto; Díaz Fernández, Natalia; Suárez Rodríguez, Dimas
2012Alternative Interdomain Configurations of the Full-Length MMP-2 Enzyme Explored by Molecular Dynamics SimulationsDíaz Fernández, Natalia; Suárez Rodríguez, Dimas
2018Application of the Interacting Quantum Atoms Approach to the S66 and Ionic-Hydrogen-Bond Datasets for Noncovalent InteractionsSuárez Rodríguez, Dimas; Díaz Fernández, Natalia; Francisco Miguélez, Evelio; Martín Pendás, Ángel
28-Nov-2011Avances metodológicos en el cálculo de la entropía conformacional y la energía de biomoléculas y su aplicación a modelos de colágenoSuárez Álvarez, Ernesto
2012The Basicity of CarbonsMontes Morán, Miguel Ángel; Suárez Rodríguez, Dimas; Menéndez Díaz, J. Ángel; Fuente Alonso, Enrique
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
7-Jun-2001Hidrólisis y aminólisis de antibióticos b-lactámicos: una aproximación teóricaDíaz Fernández, Natalia
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
2010Ketone-alcohol hydrogen-transfer equilibria: Is the biooxidation of halohydrins blocked?Bisogno Forconesi, Fabricio Román; García Urdiales, Eduardo; Valdés González, Haydee; Lavandera García, Iván; Kroutil, Wolfgang; Suárez Rodríguez, Dimas; Gotor Santamaría, Vicente Miguel
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
Showing results 1 to 20 of 38

 

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