Dimas Suárez | QTCOVI – Theoretical and Computational Chemistry

Dimas Suárez | QTCOVI – Theoretical and Computational Chemistryhttps://qtcovi.github.io/author/dimas-suarez/Dimas SuárezHugo Blox Builder (https://hugoblox.com)en-usThu, 01 Jan 2026 00:00:00 +0000https://qtcovi.github.io/media/icon_hu11734318148517933569.pngDimas Suárezhttps://qtcovi.github.io/author/dimas-suarez/Assessment of Energy Effects Determining cis-trans Proline Isomerization in Dipeptideshttps://qtcovi.github.io/publication/2026-assessment-of-energy-effects-determining-cis-trans-proline-isomerization-in-dipe/Thu, 01 Jan 2026 00:00:00 +0000https://qtcovi.github.io/publication/2026-assessment-of-energy-effects-determining-cis-trans-proline-isomerization-in-dipe/Disposable electrochemical aptasensor for rapid and selective vancomycin detection in clinical samples: Bridging affinity selection, computational modeling and clinical validationhttps://qtcovi.github.io/publication/2025-disposable-electrochemical-aptasensor-for-rapid-and-selective-vancomycin-detecti/Wed, 01 Jan 2025 00:00:00 +0000https://qtcovi.github.io/publication/2025-disposable-electrochemical-aptasensor-for-rapid-and-selective-vancomycin-detecti/Exhaustive Spatial Sampling for Complete Topology of the Electrostatic Potentialhttps://qtcovi.github.io/publication/2025-exhaustive-spatial-sampling-for-complete-topology-of-the-electrostatic-potential/Wed, 01 Jan 2025 00:00:00 +0000https://qtcovi.github.io/publication/2025-exhaustive-spatial-sampling-for-complete-topology-of-the-electrostatic-potential/Refinement and Truncation of DNA Aptamers Based on Molecular Dynamics Simulations: Computational Protocol and Experimental Validationhttps://qtcovi.github.io/publication/2025-refinement-and-truncation-of-dna-aptamers-based-on-molecular-dynamics-simulation/Wed, 01 Jan 2025 00:00:00 +0000https://qtcovi.github.io/publication/2025-refinement-and-truncation-of-dna-aptamers-based-on-molecular-dynamics-simulation/Assessing the Interactions between Snake Venom Metalloproteinases and Hydroxamate Inhibitors Using Kinetic and ITC Assays, Molecular Dynamics Simulations and MM/PBSA-Based Scoring Functionshttps://qtcovi.github.io/publication/2024-assessing-the-interactions-between-snake-venom-metalloproteinases-and-hydroxamat/Mon, 01 Jan 2024 00:00:00 +0000https://qtcovi.github.io/publication/2024-assessing-the-interactions-between-snake-venom-metalloproteinases-and-hydroxamat/Pyrolytic conversion of glucose into hydroxymethylfurfural and furfural: Benchmark quantum‐chemical calculationshttps://qtcovi.github.io/publication/2024-pyrolytic-conversion-of-glucose-into-hydroxymethylfurfural-and-furfural-benchmar/Mon, 01 Jan 2024 00:00:00 +0000https://qtcovi.github.io/publication/2024-pyrolytic-conversion-of-glucose-into-hydroxymethylfurfural-and-furfural-benchmar/Atoms in molecules in real space: a fertile field for chemical bondinghttps://qtcovi.github.io/publication/2023-atoms-in-molecules-in-real-space-a-fertile-field-for-chemical-bonding/Sun, 01 Jan 2023 00:00:00 +0000https://qtcovi.github.io/publication/2023-atoms-in-molecules-in-real-space-a-fertile-field-for-chemical-bonding/Amphiphilic cyclodextrins: Dimerization and diazepam binding explored by molecular dynamics simulationshttps://qtcovi.github.io/publication/2022-amphiphilic-cyclodextrins-dimerization-and-diazepam-binding-explored-by-molecula/Sat, 01 Jan 2022 00:00:00 +0000https://qtcovi.github.io/publication/2022-amphiphilic-cyclodextrins-dimerization-and-diazepam-binding-explored-by-molecula/QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approachhttps://qtcovi.github.io/publication/2022-qm-mm-energy-decomposition-using-the-interacting-quantum-atoms-approach/Sat, 01 Jan 2022 00:00:00 +0000https://qtcovi.github.io/publication/2022-qm-mm-energy-decomposition-using-the-interacting-quantum-atoms-approach/Toward Reliable and Insightful Entropy Calculations on Flexible Moleculeshttps://qtcovi.github.io/publication/2022-toward-reliable-and-insightful-entropy-calculations-on-flexible-molecules/Sat, 01 Jan 2022 00:00:00 +0000https://qtcovi.github.io/publication/2022-toward-reliable-and-insightful-entropy-calculations-on-flexible-molecules/A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration Energyhttps://qtcovi.github.io/publication/2021-a-quantum-chemical-topology-picture-of-intermolecular-electrostatic-interactions/Fri, 01 Jan 2021 00:00:00 +0000https://qtcovi.github.io/publication/2021-a-quantum-chemical-topology-picture-of-intermolecular-electrostatic-interactions/Influence of charge configuration on substrate binding to SARS-CoV-2 main proteasehttps://qtcovi.github.io/publication/2021-influence-of-charge-configuration-on-substrate-binding-to-sars-cov-2-main-protea/Fri, 01 Jan 2021 00:00:00 +0000https://qtcovi.github.io/publication/2021-influence-of-charge-configuration-on-substrate-binding-to-sars-cov-2-main-protea/Understanding the Conformational Properties of Fluorinated Polypeptides: Molecular Modelling of Unguisin Ahttps://qtcovi.github.io/publication/2021-understanding-the-conformational-properties-of-fluorinated-polypeptides-molecula/Fri, 01 Jan 2021 00:00:00 +0000https://qtcovi.github.io/publication/2021-understanding-the-conformational-properties-of-fluorinated-polypeptides-molecula/Alkali and Alkaline-Earth Cations in Complexes with Small Bioorganic Ligands: Ab Initio Benchmark Calculations and Bond Energy Decompositionhttps://qtcovi.github.io/publication/2020-alkali-and-alkaline-earth-cations-in-complexes-with-small-bioorganic-ligands-ab-/Wed, 01 Jan 2020 00:00:00 +0000https://qtcovi.github.io/publication/2020-alkali-and-alkaline-earth-cations-in-complexes-with-small-bioorganic-ligands-ab-/Aptamers targeting protein-specific glycosylation in tumor biomarkers: general selection, characterization and structural modelinghttps://qtcovi.github.io/publication/2020-aptamers-targeting-protein-specific-glycosylation-in-tumor-biomarkers-general-se/Wed, 01 Jan 2020 00:00:00 +0000https://qtcovi.github.io/publication/2020-aptamers-targeting-protein-specific-glycosylation-in-tumor-biomarkers-general-se/SARS-CoV-2 Main Protease: A Molecular Dynamic Studyhttps://qtcovi.github.io/publication/2020-sars-cov-2-main-protease-a-molecular-dynamic-study/Wed, 01 Jan 2020 00:00:00 +0000https://qtcovi.github.io/publication/2020-sars-cov-2-main-protease-a-molecular-dynamic-study/SARS-CoV-2 Main Protease: A Molecular Dynamics Studyhttps://qtcovi.github.io/publication/2020-sars-cov-2-main-protease-a-molecular-dynamics-study/Wed, 01 Jan 2020 00:00:00 +0000https://qtcovi.github.io/publication/2020-sars-cov-2-main-protease-a-molecular-dynamics-study/Affinity Calculations of Cyclodextrin Host–Guest Complexes: Assessment of Strengths and Weaknesses of End-Point Free Energy Methodshttps://qtcovi.github.io/publication/2019-affinity-calculations-of-cyclodextrin-host-guest-complexes-assessment-of-strengt/Tue, 01 Jan 2019 00:00:00 +0000https://qtcovi.github.io/publication/2019-affinity-calculations-of-cyclodextrin-host-guest-complexes-assessment-of-strengt/Fluorine conformational effects characterized by energy decomposition analysishttps://qtcovi.github.io/publication/2019-fluorine-conformational-effects-characterized-by-energy-decomposition-analysis/Tue, 01 Jan 2019 00:00:00 +0000https://qtcovi.github.io/publication/2019-fluorine-conformational-effects-characterized-by-energy-decomposition-analysis/Application of the Interacting Quantum Atoms Approach to the S66 and Ionic-HB Datasets for Noncovalent Interactions.https://qtcovi.github.io/publication/2018-application-of-the-interacting-quantum-atoms-approach-to-the-s66-and-ionic-hb-da/Mon, 01 Jan 2018 00:00:00 +0000https://qtcovi.github.io/publication/2018-application-of-the-interacting-quantum-atoms-approach-to-the-s66-and-ionic-hb-da/Interacting Quantum Atoms Approach and Electrostatic Solvation Energy: Assessing Atomic and Group Solvation Contributionshttps://qtcovi.github.io/publication/2018-interacting-quantum-atoms-approach-and-electrostatic-solvation-energy-assessing-/Mon, 01 Jan 2018 00:00:00 +0000https://qtcovi.github.io/publication/2018-interacting-quantum-atoms-approach-and-electrostatic-solvation-energy-assessing-/Conformational and entropy analyses of extended molecular dynamics simulations of α-, β- and γ-cyclodextrins and of the β-cyclodextrin/nabumetone complexhttps://qtcovi.github.io/publication/2017-conformational-and-entropy-analyses-of-extended-molecular-dynamics-simulations-o/Sun, 01 Jan 2017 00:00:00 +0000https://qtcovi.github.io/publication/2017-conformational-and-entropy-analyses-of-extended-molecular-dynamics-simulations-o/Ligand Strain and Entropic Effects on the Binding of Macrocyclic and Linear Inhibitors: Molecular Modeling of Penicillopepsin Complexeshttps://qtcovi.github.io/publication/2017-ligand-strain-and-entropic-effects-on-the-binding-of-macrocyclic-and-linear-inhi/Sun, 01 Jan 2017 00:00:00 +0000https://qtcovi.github.io/publication/2017-ligand-strain-and-entropic-effects-on-the-binding-of-macrocyclic-and-linear-inhi/Molecular dynamics studies of matrix metalloproteaseshttps://qtcovi.github.io/publication/2017-molecular-dynamics-studies-of-matrix-metalloproteases/Sun, 01 Jan 2017 00:00:00 +0000https://qtcovi.github.io/publication/2017-molecular-dynamics-studies-of-matrix-metalloproteases/Role of the Protonation State on the Structure and Dynamics of Albuminhttps://qtcovi.github.io/publication/2016-role-of-the-protonation-state-on-the-structure-and-dynamics-of-albumin/Fri, 01 Jan 2016 00:00:00 +0000https://qtcovi.github.io/publication/2016-role-of-the-protonation-state-on-the-structure-and-dynamics-of-albumin/Unraveling the distinctive features of hemorrhagic and non-hemorrhagic snake venom metalloproteinases using molecular simulationshttps://qtcovi.github.io/publication/2016-unraveling-the-distinctive-features-of-hemorrhagic-and-non-hemorrhagic-snake-ven/Fri, 01 Jan 2016 00:00:00 +0000https://qtcovi.github.io/publication/2016-unraveling-the-distinctive-features-of-hemorrhagic-and-non-hemorrhagic-snake-ven/Direct methods for computing single-molecule entropies from molecular simulationshttps://qtcovi.github.io/publication/2015-direct-methods-for-computing-single-molecule-entropies-from-molecular-simulation/Thu, 01 Jan 2015 00:00:00 +0000https://qtcovi.github.io/publication/2015-direct-methods-for-computing-single-molecule-entropies-from-molecular-simulation/Extensive Simulations of the Full-Length Matrix Metalloproteinase-2 Enzyme in a Prereactive Complex with a Collagen Triple-Helical Peptidehttps://qtcovi.github.io/publication/2015-extensive-simulations-of-the-full-length-matrix-metalloproteinase-2-enzyme-in-a-/Thu, 01 Jan 2015 00:00:00 +0000https://qtcovi.github.io/publication/2015-extensive-simulations-of-the-full-length-matrix-metalloproteinase-2-enzyme-in-a-/Molecular Modeling of Bioorganometallic Compounds: Thermodynamic Properties of Molybdocene-Glutathione Complexes and Mechanism of Peptide Hydrolysishttps://qtcovi.github.io/publication/2015-molecular-modeling-of-bioorganometallic-compounds-thermodynamic-properties-of-mo/Thu, 01 Jan 2015 00:00:00 +0000https://qtcovi.github.io/publication/2015-molecular-modeling-of-bioorganometallic-compounds-thermodynamic-properties-of-mo/A Combined Semiempirical and DFT Computational Protocol for Studying Bioorganometallic Complexes: Application to Molybdocene-Cysteine Complexeshttps://qtcovi.github.io/publication/2014-a-combined-semiempirical-and-dft-computational-protocol-for-studying-bioorganome/Wed, 01 Jan 2014 00:00:00 +0000https://qtcovi.github.io/publication/2014-a-combined-semiempirical-and-dft-computational-protocol-for-studying-bioorganome/An Integrated Computational and Experimental Approach to Gaining Selectivity for MMP-2 within the Gelatinase Subfamilyhttps://qtcovi.github.io/publication/2014-an-integrated-computational-and-experimental-approach-to-gaining-selectivity-for/Wed, 01 Jan 2014 00:00:00 +0000https://qtcovi.github.io/publication/2014-an-integrated-computational-and-experimental-approach-to-gaining-selectivity-for/Sampling Assessment for Molecular Simulations Using Conformational Entropy Calculationshttps://qtcovi.github.io/publication/2014-sampling-assessment-for-molecular-simulations-using-conformational-entropy-calcu/Wed, 01 Jan 2014 00:00:00 +0000https://qtcovi.github.io/publication/2014-sampling-assessment-for-molecular-simulations-using-conformational-entropy-calcu/CENCALC: A Computational Tool for Conformational Entropy Calculations from Molecular Simulationshttps://qtcovi.github.io/publication/2013-cencalc-a-computational-tool-for-conformational-entropy-calculations-from-molecu/Tue, 01 Jan 2013 00:00:00 +0000https://qtcovi.github.io/publication/2013-cencalc-a-computational-tool-for-conformational-entropy-calculations-from-molecu/Insights into the hydrolytic chemistry of molybdocene dichloride based on a theoretical mechanistic studyhttps://qtcovi.github.io/publication/2013-insights-into-the-hydrolytic-chemistry-of-molybdocene-dichloride-based-on-a-theo/Tue, 01 Jan 2013 00:00:00 +0000https://qtcovi.github.io/publication/2013-insights-into-the-hydrolytic-chemistry-of-molybdocene-dichloride-based-on-a-theo/Progress towards water-soluble triazole-based selective MMP-2 inhibitorshttps://qtcovi.github.io/publication/2013-progress-towards-water-soluble-triazole-based-selective-mmp-2-inhibitors/Tue, 01 Jan 2013 00:00:00 +0000https://qtcovi.github.io/publication/2013-progress-towards-water-soluble-triazole-based-selective-mmp-2-inhibitors/Unraveling the Molecular Structure of the Catalytic Domain of Matrix Metalloproteinase-2 in Complex with a Triple-Helical Peptide by Means of Molecular Dynamics Simulationshttps://qtcovi.github.io/publication/2013-unraveling-the-molecular-structure-of-the-catalytic-domain-of-matrix-metalloprot/Tue, 01 Jan 2013 00:00:00 +0000https://qtcovi.github.io/publication/2013-unraveling-the-molecular-structure-of-the-catalytic-domain-of-matrix-metalloprot/Alternative Interdomain Configurations of the Full-Length MMP-2 Enzyme Explored by Molecular Dynamics Simulationshttps://qtcovi.github.io/publication/2012-alternative-interdomain-configurations-of-the-full-length-mmp-2-enzyme-explored-/Sun, 01 Jan 2012 00:00:00 +0000https://qtcovi.github.io/publication/2012-alternative-interdomain-configurations-of-the-full-length-mmp-2-enzyme-explored-/Multibody local approximation: Application to conformational entropy calculations on biomoleculeshttps://qtcovi.github.io/publication/2012-multibody-local-approximation-application-to-conformational-entropy-calculations/Sun, 01 Jan 2012 00:00:00 +0000https://qtcovi.github.io/publication/2012-multibody-local-approximation-application-to-conformational-entropy-calculations/The Basicity of Carbonshttps://qtcovi.github.io/publication/2012-the-basicity-of-carbons/Sun, 01 Jan 2012 00:00:00 +0000https://qtcovi.github.io/publication/2012-the-basicity-of-carbons/Theoretical Study of the Oxidation of Histidine by Singlet Oxygenhttps://qtcovi.github.io/publication/2012-theoretical-study-of-the-oxidation-of-histidine-by-singlet-oxygen/Sun, 01 Jan 2012 00:00:00 +0000https://qtcovi.github.io/publication/2012-theoretical-study-of-the-oxidation-of-histidine-by-singlet-oxygen/Ab Initio Benchmark Calculations on Ca(II) Complexes and Assessment of Density Functional Theory Methodologieshttps://qtcovi.github.io/publication/2011-ab-initio-benchmark-calculations-on-ca-ii-complexes-and-assessment-of-density-fu/Sat, 01 Jan 2011 00:00:00 +0000https://qtcovi.github.io/publication/2011-ab-initio-benchmark-calculations-on-ca-ii-complexes-and-assessment-of-density-fu/Entropy Calculations of Single Molecules by Combining the Rigid-Rotor and Harmonic-Oscillator Approximations with Conformational Entropy Estimations from Molecular Dynamics Simulationshttps://qtcovi.github.io/publication/2011-entropy-calculations-of-single-molecules-by-combining-the-rigid-rotor-and-harmon/Sat, 01 Jan 2011 00:00:00 +0000https://qtcovi.github.io/publication/2011-entropy-calculations-of-single-molecules-by-combining-the-rigid-rotor-and-harmon/Quantum chemical calculations of stability constants: study of ligand effects on the relative stability of Pd(II)-peptide complexeshttps://qtcovi.github.io/publication/2011-quantum-chemical-calculations-of-stability-constants-study-of-ligand-effects-on-/Sat, 01 Jan 2011 00:00:00 +0000https://qtcovi.github.io/publication/2011-quantum-chemical-calculations-of-stability-constants-study-of-ligand-effects-on-/Interdomain Conformations in the Full-Length MMP-2 Enzyme Explored by Protein-Protein Docking Calculations Using pyDockhttps://qtcovi.github.io/publication/2010-interdomain-conformations-in-the-full-length-mmp-2-enzyme-explored-by-protein-pr/Fri, 01 Jan 2010 00:00:00 +0000https://qtcovi.github.io/publication/2010-interdomain-conformations-in-the-full-length-mmp-2-enzyme-explored-by-protein-pr/Ketone-Alcohol Hydrogen-Transfer Equilibria: Is the Biooxidation of Halohydrins Blocked?https://qtcovi.github.io/publication/2010-ketone-alcohol-hydrogen-transfer-equilibria-is-the-biooxidation-of-halohydrins-b/Fri, 01 Jan 2010 00:00:00 +0000https://qtcovi.github.io/publication/2010-ketone-alcohol-hydrogen-transfer-equilibria-is-the-biooxidation-of-halohydrins-b/Kinetic and binding effects in peptide substrate selectivity of matrix metalloproteinase-2: Molecular dynamics and QM/MM calculationshttps://qtcovi.github.io/publication/2010-kinetic-and-binding-effects-in-peptide-substrate-selectivity-of-matrix-metallopr/Fri, 01 Jan 2010 00:00:00 +0000https://qtcovi.github.io/publication/2010-kinetic-and-binding-effects-in-peptide-substrate-selectivity-of-matrix-metallopr/Understanding Regioselective Cleavage in Peptide Hydrolysis by a Palladium(II) Aqua Complex: A Theoretical Point of Viewhttps://qtcovi.github.io/publication/2010-understanding-regioselective-cleavage-in-peptide-hydrolysis-by-a-palladium-ii-aq/Fri, 01 Jan 2010 00:00:00 +0000https://qtcovi.github.io/publication/2010-understanding-regioselective-cleavage-in-peptide-hydrolysis-by-a-palladium-ii-aq/Molecular dynamics and quantum mechanical calculations on the mononuclear zinc-beta-lactamase from Bacillus cereus: Protonation state of the active site and imipenem bindinghttps://qtcovi.github.io/publication/2009-molecular-dynamics-and-quantum-mechanical-calculations-on-the-mononuclear-zinc-b/Thu, 01 Jan 2009 00:00:00 +0000https://qtcovi.github.io/publication/2009-molecular-dynamics-and-quantum-mechanical-calculations-on-the-mononuclear-zinc-b/Thermochemical Fragment Energy Method for Biomolecules: Application to a Collagen Model Peptidehttps://qtcovi.github.io/publication/2009-thermochemical-fragment-energy-method-for-biomolecules-application-to-a-collagen/Thu, 01 Jan 2009 00:00:00 +0000https://qtcovi.github.io/publication/2009-thermochemical-fragment-energy-method-for-biomolecules-application-to-a-collagen/Entropic Control of the Relative Stability of Triple-helical Collagen Peptide Modelshttps://qtcovi.github.io/publication/2008-entropic-control-of-the-relative-stability-of-triple-helical-collagen-peptide-mo/Tue, 01 Jan 2008 00:00:00 +0000https://qtcovi.github.io/publication/2008-entropic-control-of-the-relative-stability-of-triple-helical-collagen-peptide-mo/From the X-ray Compact Structure to the Elongated Form of the Full-Length MMP-2 Enzyme in Solution: A Molecular Dynamics Studyhttps://qtcovi.github.io/publication/2008-from-the-x-ray-compact-structure-to-the-elongated-form-of-the-full-length-mmp-2-/Tue, 01 Jan 2008 00:00:00 +0000https://qtcovi.github.io/publication/2008-from-the-x-ray-compact-structure-to-the-elongated-form-of-the-full-length-mmp-2-/Molecular dynamics simulations of the active matrix metalloproteinase-2: Positioning of the N-terminal fragment and binding of a small peptide substratehttps://qtcovi.github.io/publication/2008-molecular-dynamics-simulations-of-the-active-matrix-metalloproteinase-2-position/Tue, 01 Jan 2008 00:00:00 +0000https://qtcovi.github.io/publication/2008-molecular-dynamics-simulations-of-the-active-matrix-metalloproteinase-2-position/Monoligand Zn(II) complexes: Ab initio benchmark calculations and comparison with density functional theory methodologieshttps://qtcovi.github.io/publication/2008-monoligand-zn-ii-complexes-ab-initio-benchmark-calculations-and-comparison-with-/Tue, 01 Jan 2008 00:00:00 +0000https://qtcovi.github.io/publication/2008-monoligand-zn-ii-complexes-ab-initio-benchmark-calculations-and-comparison-with-/Molecular dynamics simulations of matrix metalloproteinase 2: Role of the structural metal ionshttps://qtcovi.github.io/publication/2007-molecular-dynamics-simulations-of-matrix-metalloproteinase-2-role-of-the-structu/Mon, 01 Jan 2007 00:00:00 +0000https://qtcovi.github.io/publication/2007-molecular-dynamics-simulations-of-matrix-metalloproteinase-2-role-of-the-structu/A computational study of the deacylation mechanism of human butyrylcholinesterasehttps://qtcovi.github.io/publication/2006-a-computational-study-of-the-deacylation-mechanism-of-human-butyrylcholinesteras/Sun, 01 Jan 2006 00:00:00 +0000https://qtcovi.github.io/publication/2006-a-computational-study-of-the-deacylation-mechanism-of-human-butyrylcholinesteras/Assessing the protonation state of drug molecules: The case of aztreonamhttps://qtcovi.github.io/publication/2006-assessing-the-protonation-state-of-drug-molecules-the-case-of-aztreonam/Sun, 01 Jan 2006 00:00:00 +0000https://qtcovi.github.io/publication/2006-assessing-the-protonation-state-of-drug-molecules-the-case-of-aztreonam/Formation of trichlorinated dibenzo-p-dioxins from 2,4-dichlorophenol and 2,4,5-trichlorophenolate: A theoretical studyhttps://qtcovi.github.io/publication/2006-formation-of-trichlorinated-dibenzo-p-dioxins-from-2-4-dichlorophenol-and-2-4-5-/Sun, 01 Jan 2006 00:00:00 +0000https://qtcovi.github.io/publication/2006-formation-of-trichlorinated-dibenzo-p-dioxins-from-2-4-dichlorophenol-and-2-4-5-/Molecular dynamics simulations of class C beta-lactamase from Citrobacter freundii: Insights into the base catalyst for acylationhttps://qtcovi.github.io/publication/2006-molecular-dynamics-simulations-of-class-c-beta-lactamase-from-citrobacter-freund/Sun, 01 Jan 2006 00:00:00 +0000https://qtcovi.github.io/publication/2006-molecular-dynamics-simulations-of-class-c-beta-lactamase-from-citrobacter-freund/Quantum chemical study on the coordination environment of the catalytic zinc ion in matrix metalloproteinaseshttps://qtcovi.github.io/publication/2006-quantum-chemical-study-on-the-coordination-environment-of-the-catalytic-zinc-ion/Sun, 01 Jan 2006 00:00:00 +0000https://qtcovi.github.io/publication/2006-quantum-chemical-study-on-the-coordination-environment-of-the-catalytic-zinc-ion/Quantum mechanical and molecular dynamics simulations of ureases and Zn beta-lactamaseshttps://qtcovi.github.io/publication/2006-quantum-mechanical-and-molecular-dynamics-simulations-of-ureases-and-zn-beta-lac/Sun, 01 Jan 2006 00:00:00 +0000https://qtcovi.github.io/publication/2006-quantum-mechanical-and-molecular-dynamics-simulations-of-ureases-and-zn-beta-lac/Insights into the base catalysis exerted by the DD-transpeptidase from Streptomyces K15: A molecular dynamics studyhttps://qtcovi.github.io/publication/2005-insights-into-the-base-catalysis-exerted-by-the-dd-transpeptidase-from-streptomy/Sat, 01 Jan 2005 00:00:00 +0000https://qtcovi.github.io/publication/2005-insights-into-the-base-catalysis-exerted-by-the-dd-transpeptidase-from-streptomy/Molecular dynamics simulations of human butyrylcholinesterasehttps://qtcovi.github.io/publication/2005-molecular-dynamics-simulations-of-human-butyrylcholinesterase/Sat, 01 Jan 2005 00:00:00 +0000https://qtcovi.github.io/publication/2005-molecular-dynamics-simulations-of-human-butyrylcholinesterase/Molecular dynamics simulations of the TEM-1,beta-lactamase complexed with cephalothinhttps://qtcovi.github.io/publication/2005-molecular-dynamics-simulations-of-the-tem-1-beta-lactamase-complexed-with-cephal/Sat, 01 Jan 2005 00:00:00 +0000https://qtcovi.github.io/publication/2005-molecular-dynamics-simulations-of-the-tem-1-beta-lactamase-complexed-with-cephal/Zn2+ catalysed hydrolysis of beta-lactams: experimental and theoretical studies on the influence of the beta-lactam structurehttps://qtcovi.github.io/publication/2004-zn2-catalysed-hydrolysis-of-beta-lactams-experimental-and-theoretical-studies-on/Thu, 01 Jan 2004 00:00:00 +0000https://qtcovi.github.io/publication/2004-zn2-catalysed-hydrolysis-of-beta-lactams-experimental-and-theoretical-studies-on/A combined theoretical and experimental research project into the aminolysis of beta-lactam antibiotics: The importance of bifunctional catalysishttps://qtcovi.github.io/publication/2003-a-combined-theoretical-and-experimental-research-project-into-the-aminolysis-of-/Wed, 01 Jan 2003 00:00:00 +0000https://qtcovi.github.io/publication/2003-a-combined-theoretical-and-experimental-research-project-into-the-aminolysis-of-/Conformational properties of penicillins: Quantum chemical calculations and molecular dynamics simulations of benzylpenicillinhttps://qtcovi.github.io/publication/2003-conformational-properties-of-penicillins-quantum-chemical-calculations-and-molec/Wed, 01 Jan 2003 00:00:00 +0000https://qtcovi.github.io/publication/2003-conformational-properties-of-penicillins-quantum-chemical-calculations-and-molec/Insights into the acylation mechanism of class A beta-lactamases from molecular dynamics simulations of the TEM-1 enzyme complexed with benzylpenicillinhttps://qtcovi.github.io/publication/2003-insights-into-the-acylation-mechanism-of-class-a-beta-lactamases-from-molecular-/Wed, 01 Jan 2003 00:00:00 +0000https://qtcovi.github.io/publication/2003-insights-into-the-acylation-mechanism-of-class-a-beta-lactamases-from-molecular-/Ureases: Quantum chemical calculations on cluster modelshttps://qtcovi.github.io/publication/2003-ureases-quantum-chemical-calculations-on-cluster-models/Wed, 01 Jan 2003 00:00:00 +0000https://qtcovi.github.io/publication/2003-ureases-quantum-chemical-calculations-on-cluster-models/Insights into the structure and dynamics of the dinuclear zinc beta-lactamase site from Bacteroides fragilishttps://qtcovi.github.io/publication/2002-insights-into-the-structure-and-dynamics-of-the-dinuclear-zinc-beta-lactamase-si/Tue, 01 Jan 2002 00:00:00 +0000https://qtcovi.github.io/publication/2002-insights-into-the-structure-and-dynamics-of-the-dinuclear-zinc-beta-lactamase-si/Molecular dynamics simulations of the dinuclear zinc-beta-lactamase from bacteroides fragilis complexed with imipenemhttps://qtcovi.github.io/publication/2002-molecular-dynamics-simulations-of-the-dinuclear-zinc-beta-lactamase-from-bactero/Tue, 01 Jan 2002 00:00:00 +0000https://qtcovi.github.io/publication/2002-molecular-dynamics-simulations-of-the-dinuclear-zinc-beta-lactamase-from-bactero/Theoretical study of ammonolysis of monobactams: Kinetic role of the N-sulfonate grouphttps://qtcovi.github.io/publication/2002-theoretical-study-of-ammonolysis-of-monobactams-kinetic-role-of-the-n-sulfonate-/Tue, 01 Jan 2002 00:00:00 +0000https://qtcovi.github.io/publication/2002-theoretical-study-of-ammonolysis-of-monobactams-kinetic-role-of-the-n-sulfonate-/Water-assisted alkaline hydrolysis of monobactams: A theoretical studyhttps://qtcovi.github.io/publication/2002-water-assisted-alkaline-hydrolysis-of-monobactams-a-theoretical-study/Tue, 01 Jan 2002 00:00:00 +0000https://qtcovi.github.io/publication/2002-water-assisted-alkaline-hydrolysis-of-monobactams-a-theoretical-study/A theoretical study of the aminolysis reaction of lysine 199 of human serum albumin with benzylpenicillin: Consequences for immunochemistry of penicillinshttps://qtcovi.github.io/publication/2001-a-theoretical-study-of-the-aminolysis-reaction-of-lysine-199-of-human-serum-albu/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-a-theoretical-study-of-the-aminolysis-reaction-of-lysine-199-of-human-serum-albu/Acylation of class a beta-lactamases by penicillins: A theoretical examination of the role of serine 130 and the beta-lactam carboxylate grouphttps://qtcovi.github.io/publication/2001-acylation-of-class-a-beta-lactamases-by-penicillins-a-theoretical-examination-of/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-acylation-of-class-a-beta-lactamases-by-penicillins-a-theoretical-examination-of/Evaluation of the catalytic mechanism of AICAR transformylase by pH-dependent kinetics, mutagenesis, and quantum chemical calculationshttps://qtcovi.github.io/publication/2001-evaluation-of-the-catalytic-mechanism-of-aicar-transformylase-by-ph-dependent-ki/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-evaluation-of-the-catalytic-mechanism-of-aicar-transformylase-by-ph-dependent-ki/Molecular dynamics simulations of the mononuclear zinc-beta-lactamase from Bacillus cereushttps://qtcovi.github.io/publication/2001-molecular-dynamics-simulations-of-the-mononuclear-zinc-beta-lactamase-from-bacil/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-molecular-dynamics-simulations-of-the-mononuclear-zinc-beta-lactamase-from-bacil/Molecular dynamics study of the IIA binding site in human serum albumin: Influence of the protonation state of Lys195 and Lys199https://qtcovi.github.io/publication/2001-molecular-dynamics-study-of-the-iia-binding-site-in-human-serum-albumin-influenc/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-molecular-dynamics-study-of-the-iia-binding-site-in-human-serum-albumin-influenc/New developments in applying quantum mechanics to proteinshttps://qtcovi.github.io/publication/2001-new-developments-in-applying-quantum-mechanics-to-proteins/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-new-developments-in-applying-quantum-mechanics-to-proteins/Quantum chemical study of ester aminolysis catalyzed by a single adenine: A reference reaction for the ribosomal peptide synthesishttps://qtcovi.github.io/publication/2001-quantum-chemical-study-of-ester-aminolysis-catalyzed-by-a-single-adenine-a-refer/Mon, 01 Jan 2001 00:00:00 +0000https://qtcovi.github.io/publication/2001-quantum-chemical-study-of-ester-aminolysis-catalyzed-by-a-single-adenine-a-refer/Critical assessment of the performance of the semiempirical divide and conquer method for single point calculations and geometry optimizations of large chemical systemshttps://qtcovi.github.io/publication/2000-critical-assessment-of-the-performance-of-the-semiempirical-divide-and-conquer-m/Sat, 01 Jan 2000 00:00:00 +0000https://qtcovi.github.io/publication/2000-critical-assessment-of-the-performance-of-the-semiempirical-divide-and-conquer-m/Hydration of zinc ions: theoretical study of [Zn(H2O)(4)](H2O)(8)(2+) and [Zn(H2O)(6)](H2O)(6)(2+)https://qtcovi.github.io/publication/2000-hydration-of-zinc-ions-theoretical-study-of-zn-h2o-4-h2o-8-2-and-zn-h2o-6-h2o-6-/Sat, 01 Jan 2000 00:00:00 +0000https://qtcovi.github.io/publication/2000-hydration-of-zinc-ions-theoretical-study-of-zn-h2o-4-h2o-8-2-and-zn-h2o-6-h2o-6-/Pyrone-like structures as novel oxygen-based organic superbaseshttps://qtcovi.github.io/publication/2000-pyrone-like-structures-as-novel-oxygen-based-organic-superbases/Sat, 01 Jan 2000 00:00:00 +0000https://qtcovi.github.io/publication/2000-pyrone-like-structures-as-novel-oxygen-based-organic-superbases/Stereochemistry of the furan-maleic anhydride cycloaddition: A theoretical studyhttps://qtcovi.github.io/publication/2000-stereochemistry-of-the-furan-maleic-anhydride-cycloaddition-a-theoretical-study/Sat, 01 Jan 2000 00:00:00 +0000https://qtcovi.github.io/publication/2000-stereochemistry-of-the-furan-maleic-anhydride-cycloaddition-a-theoretical-study/Theoretical study of the water-assisted aminolysis of beta-lactams: Implications for the reaction between human serum albumin and penicillinshttps://qtcovi.github.io/publication/2000-theoretical-study-of-the-water-assisted-aminolysis-of-beta-lactams-implications-/Sat, 01 Jan 2000 00:00:00 +0000https://qtcovi.github.io/publication/2000-theoretical-study-of-the-water-assisted-aminolysis-of-beta-lactams-implications-/Zinc metallo-beta-lactamase from Bacteroides fragilis: A quantum chemical study on model systems of the active sitehttps://qtcovi.github.io/publication/2000-zinc-metallo-beta-lactamase-from-bacteroides-fragilis-a-quantum-chemical-study-o/Sat, 01 Jan 2000 00:00:00 +0000https://qtcovi.github.io/publication/2000-zinc-metallo-beta-lactamase-from-bacteroides-fragilis-a-quantum-chemical-study-o/Ammonolysis and aminolysis of beta-lactams: A theoretical studyhttps://qtcovi.github.io/publication/1999-ammonolysis-and-aminolysis-of-beta-lactams-a-theoretical-study/Fri, 01 Jan 1999 00:00:00 +0000https://qtcovi.github.io/publication/1999-ammonolysis-and-aminolysis-of-beta-lactams-a-theoretical-study/Competition between Wolff rearrangement and 1,2-hydrogen shift in beta-oxy-alpha-ketocarbenes: Electrostatic and specific solvent effectshttps://qtcovi.github.io/publication/1999-competition-between-wolff-rearrangement-and-1-2-hydrogen-shift-in-beta-oxy-alpha/Fri, 01 Jan 1999 00:00:00 +0000https://qtcovi.github.io/publication/1999-competition-between-wolff-rearrangement-and-1-2-hydrogen-shift-in-beta-oxy-alpha/Contribution of pyrone-type structures to carbon basicity: An ab initio studyhttps://qtcovi.github.io/publication/1999-contribution-of-pyrone-type-structures-to-carbon-basicity-an-ab-initio-study/Fri, 01 Jan 1999 00:00:00 +0000https://qtcovi.github.io/publication/1999-contribution-of-pyrone-type-structures-to-carbon-basicity-an-ab-initio-study/Importance of a synperiplanar stepwise mechanism through neutral intermediates in the aminolysis of monocyclic beta-lactams: A theoretical analysishttps://qtcovi.github.io/publication/1999-importance-of-a-synperiplanar-stepwise-mechanism-through-neutral-intermediates-i/Fri, 01 Jan 1999 00:00:00 +0000https://qtcovi.github.io/publication/1999-importance-of-a-synperiplanar-stepwise-mechanism-through-neutral-intermediates-i/NH3-assisted ammonolysis of beta-lactams: A theoretical studyhttps://qtcovi.github.io/publication/1999-nh3-assisted-ammonolysis-of-beta-lactams-a-theoretical-study/Fri, 01 Jan 1999 00:00:00 +0000https://qtcovi.github.io/publication/1999-nh3-assisted-ammonolysis-of-beta-lactams-a-theoretical-study/Theoretical study of the ion-molecule reaction of the vinyl cation with ethanehttps://qtcovi.github.io/publication/1999-theoretical-study-of-the-ion-molecule-reaction-of-the-vinyl-cation-with-ethane/Fri, 01 Jan 1999 00:00:00 +0000https://qtcovi.github.io/publication/1999-theoretical-study-of-the-ion-molecule-reaction-of-the-vinyl-cation-with-ethane/Competition between hetero-Diels-Alder and cheletropic addition of sulfur dioxide. Theoretical and experimental substituent effects on the relative stability of 3,6-dihydro-1,2-oxathiin-2-oxides (sultines) and 2,5-dihydrothiophene-1,1-dioxides (sulfolenes). Anomeric effects in sultine and 6-substituted derivativeshttps://qtcovi.github.io/publication/1998-competition-between-hetero-diels-alder-and-cheletropic-addition-of-sulfur-dioxid/Thu, 01 Jan 1998 00:00:00 +0000https://qtcovi.github.io/publication/1998-competition-between-hetero-diels-alder-and-cheletropic-addition-of-sulfur-dioxid/Contribution of the basal planes to carbon basicity: An ab initio study of the H(3)O(+)-pi interaction in cluster modelshttps://qtcovi.github.io/publication/1998-contribution-of-the-basal-planes-to-carbon-basicity-an-ab-initio-study-of-the-h-/Thu, 01 Jan 1998 00:00:00 +0000https://qtcovi.github.io/publication/1998-contribution-of-the-basal-planes-to-carbon-basicity-an-ab-initio-study-of-the-h-/Rearrangement of azirine intermediates to nitriles: Theoretical study of cleavage of 3,4-dihydro-1aH-azirine[2,3-c]pyrrol-2-one to cyanoketene-formaldimine complexhttps://qtcovi.github.io/publication/1998-rearrangement-of-azirine-intermediates-to-nitriles-theoretical-study-of-cleavage/Thu, 01 Jan 1998 00:00:00 +0000https://qtcovi.github.io/publication/1998-rearrangement-of-azirine-intermediates-to-nitriles-theoretical-study-of-cleavage/Theoretical study of the [2+2] cycloaddition of thioketenes with imines to form beta-thiolactamshttps://qtcovi.github.io/publication/1998-theoretical-study-of-the-2-2-cycloaddition-of-thioketenes-with-imines-to-form-be/Thu, 01 Jan 1998 00:00:00 +0000https://qtcovi.github.io/publication/1998-theoretical-study-of-the-2-2-cycloaddition-of-thioketenes-with-imines-to-form-be/Theoretical study of the reaction (1)[: CH2]+CHO+-> CH3++COhttps://qtcovi.github.io/publication/1998-theoretical-study-of-the-reaction-1-ch2-cho-ch3-co/Thu, 01 Jan 1998 00:00:00 +0000https://qtcovi.github.io/publication/1998-theoretical-study-of-the-reaction-1-ch2-cho-ch3-co/Theoretical study of the zwittazido cleavage of 4-azido-2-pyrrolinones: The role of solvent and substituentshttps://qtcovi.github.io/publication/1997-theoretical-study-of-the-zwittazido-cleavage-of-4-azido-2-pyrrolinones-the-role-/Wed, 01 Jan 1997 00:00:00 +0000https://qtcovi.github.io/publication/1997-theoretical-study-of-the-zwittazido-cleavage-of-4-azido-2-pyrrolinones-the-role-/HETERO-DIELS-ALDER ADDITIONS OF SULFUR-DIOXIDE TO 1,3-DIENES - A PROPOSAL FOR A NEW REACTIVE DIENE FROM AB-INITIO CALCULATIONShttps://qtcovi.github.io/publication/1995-hetero-diels-alder-additions-of-sulfur-dioxide-to-1-3-dienes-a-proposal-for-a-ne/Sun, 01 Jan 1995 00:00:00 +0000https://qtcovi.github.io/publication/1995-hetero-diels-alder-additions-of-sulfur-dioxide-to-1-3-dienes-a-proposal-for-a-ne/