Dimas Suárez
Latest
- Assessment of Energy Effects Determining cis-trans Proline Isomerization in Dipeptides
- Disposable electrochemical aptasensor for rapid and selective vancomycin detection in clinical samples: Bridging affinity selection, computational modeling and clinical validation
- 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 Validation
- Assessing the Interactions between Snake Venom Metalloproteinases and Hydroxamate Inhibitors Using Kinetic and ITC Assays, Molecular Dynamics Simulations and MM/PBSA-Based Scoring Functions
- Pyrolytic conversion of glucose into hydroxymethylfurfural and furfural: Benchmark quantum‐chemical calculations
- Atoms in molecules in real space: a fertile field for chemical bonding
- Amphiphilic cyclodextrins: Dimerization and diazepam binding explored by molecular dynamics simulations
- QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approach
- Toward Reliable and Insightful Entropy Calculations on Flexible Molecules
- A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration Energy
- Influence of charge configuration on substrate binding to SARS-CoV-2 main protease
- Understanding the Conformational Properties of Fluorinated Polypeptides: Molecular Modelling of Unguisin A
- Alkali and Alkaline-Earth Cations in Complexes with Small Bioorganic Ligands: Ab Initio Benchmark Calculations and Bond Energy Decomposition
- Aptamers targeting protein-specific glycosylation in tumor biomarkers: general selection, characterization and structural modeling
- SARS-CoV-2 Main Protease: A Molecular Dynamic Study
- 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 Methods
- 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.
- Interacting Quantum Atoms Approach and Electrostatic Solvation Energy: Assessing Atomic and Group Solvation Contributions
- Conformational and entropy analyses of extended molecular dynamics simulations of α-, β- and γ-cyclodextrins and of the β-cyclodextrin/nabumetone complex
- Ligand Strain and Entropic Effects on the Binding of Macrocyclic and Linear Inhibitors: Molecular Modeling of Penicillopepsin Complexes
- Molecular dynamics studies of matrix metalloproteases
- 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 simulations
- Direct methods for computing single-molecule entropies from molecular simulations
- Extensive Simulations of the Full-Length Matrix Metalloproteinase-2 Enzyme in a Prereactive Complex with a Collagen Triple-Helical Peptide
- Molecular Modeling of Bioorganometallic Compounds: Thermodynamic Properties of Molybdocene-Glutathione Complexes and Mechanism of Peptide Hydrolysis
- A Combined Semiempirical and DFT Computational Protocol for Studying Bioorganometallic Complexes: Application to Molybdocene-Cysteine Complexes
- An Integrated Computational and Experimental Approach to Gaining Selectivity for MMP-2 within the Gelatinase Subfamily
- Sampling Assessment for Molecular Simulations Using Conformational Entropy Calculations
- CENCALC: A Computational Tool for Conformational Entropy Calculations from Molecular Simulations
- Insights into the hydrolytic chemistry of molybdocene dichloride based on a theoretical mechanistic study
- 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 Simulations
- Alternative Interdomain Configurations of the Full-Length MMP-2 Enzyme Explored by Molecular Dynamics Simulations
- Multibody local approximation: Application to conformational entropy calculations on biomolecules
- The Basicity of Carbons
- Theoretical Study of the Oxidation of Histidine by Singlet Oxygen
- Ab Initio Benchmark Calculations on Ca(II) Complexes and Assessment of Density Functional Theory Methodologies
- Entropy Calculations of Single Molecules by Combining the Rigid-Rotor and Harmonic-Oscillator Approximations with Conformational Entropy Estimations from Molecular Dynamics Simulations
- Quantum chemical calculations of stability constants: study of ligand effects on the relative stability of Pd(II)-peptide complexes
- Interdomain Conformations in the Full-Length MMP-2 Enzyme Explored by Protein-Protein Docking Calculations Using pyDock
- Ketone-Alcohol Hydrogen-Transfer Equilibria: Is the Biooxidation of Halohydrins Blocked?
- Kinetic and binding effects in peptide substrate selectivity of matrix metalloproteinase-2: Molecular dynamics and QM/MM calculations
- Understanding Regioselective Cleavage in Peptide Hydrolysis by a Palladium(II) Aqua Complex: A Theoretical Point of View
- Molecular dynamics and quantum mechanical calculations on the mononuclear zinc-beta-lactamase from Bacillus cereus: Protonation state of the active site and imipenem binding
- Thermochemical Fragment Energy Method for Biomolecules: Application to a Collagen Model Peptide
- Entropic Control of the Relative Stability of Triple-helical Collagen Peptide Models
- From the X-ray Compact Structure to the Elongated Form of the Full-Length MMP-2 Enzyme in Solution: A Molecular Dynamics Study
- Molecular dynamics simulations of the active matrix metalloproteinase-2: Positioning of the N-terminal fragment and binding of a small peptide substrate
- Monoligand Zn(II) complexes: Ab initio benchmark calculations and comparison with density functional theory methodologies
- Molecular dynamics simulations of matrix metalloproteinase 2: Role of the structural metal ions
- A computational study of the deacylation mechanism of human butyrylcholinesterase
- 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 study
- Molecular dynamics simulations of class C beta-lactamase from Citrobacter freundii: Insights into the base catalyst for acylation
- Quantum chemical study on the coordination environment of the catalytic zinc ion in matrix metalloproteinases
- Quantum mechanical and molecular dynamics simulations of ureases and Zn beta-lactamases
- Insights into the base catalysis exerted by the DD-transpeptidase from Streptomyces K15: A molecular dynamics study
- Molecular dynamics simulations of human butyrylcholinesterase
- Molecular dynamics simulations of the TEM-1,beta-lactamase complexed with cephalothin
- Zn2+ catalysed hydrolysis of beta-lactams: experimental and theoretical studies on the influence of the beta-lactam structure
- A combined theoretical and experimental research project into the aminolysis of beta-lactam antibiotics: The importance of bifunctional catalysis
- Conformational properties of penicillins: Quantum chemical calculations and molecular dynamics simulations of benzylpenicillin
- Insights into the acylation mechanism of class A beta-lactamases from molecular dynamics simulations of the TEM-1 enzyme complexed with benzylpenicillin
- Ureases: Quantum chemical calculations on cluster models
- Insights into the structure and dynamics of the dinuclear zinc beta-lactamase site from Bacteroides fragilis
- Molecular dynamics simulations of the dinuclear zinc-beta-lactamase from bacteroides fragilis complexed with imipenem
- Theoretical study of ammonolysis of monobactams: Kinetic role of the N-sulfonate group
- 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 penicillins
- Acylation of class a beta-lactamases by penicillins: A theoretical examination of the role of serine 130 and the beta-lactam carboxylate group
- Evaluation of the catalytic mechanism of AICAR transformylase by pH-dependent kinetics, mutagenesis, and quantum chemical calculations
- Molecular dynamics simulations of the mononuclear zinc-beta-lactamase from Bacillus cereus
- Molecular dynamics study of the IIA binding site in human serum albumin: Influence of the protonation state of Lys195 and Lys199
- 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 synthesis
- Critical assessment of the performance of the semiempirical divide and conquer method for single point calculations and geometry optimizations of large chemical systems
- Hydration of zinc ions: theoretical study of [Zn(H2O)(4)](H2O)(8)(2+) and [Zn(H2O)(6)](H2O)(6)(2+)
- Pyrone-like structures as novel oxygen-based organic superbases
- 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 penicillins
- Zinc metallo-beta-lactamase from Bacteroides fragilis: A quantum chemical study on model systems of the active site
- 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 effects
- 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 analysis
- NH3-assisted ammonolysis of beta-lactams: A theoretical study
- 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 derivatives
- Contribution of the basal planes to carbon basicity: An ab initio study of the H(3)O(+)-pi interaction in cluster models
- 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 complex
- Theoretical study of the [2+2] cycloaddition of thioketenes with imines to form beta-thiolactams
- 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 substituents
- HETERO-DIELS-ALDER ADDITIONS OF SULFUR-DIOXIDE TO 1,3-DIENES - A PROPOSAL FOR A NEW REACTIVE DIENE FROM AB-INITIO CALCULATIONS