about
Molecular dynamics study of the IIA binding site in human serum albumin: influence of the protonation state of Lys195 and Lys199Conformational properties of penicillins: quantum chemical calculations and molecular dynamics simulations of benzylpenicillin.New developments in applying quantum mechanics to proteins.Quantum mechanical and molecular dynamics simulations of ureases and Zn beta-lactamases.Progress towards water-soluble triazole-based selective MMP-2 inhibitors.An integrated computational and experimental approach to gaining selectivity for MMP-2 within the gelatinase subfamily.Interdomain Conformations in the Full-Length MMP-2 Enzyme Explored by Protein-Protein Docking Calculations Using pyDock.From the X-ray compact structure to the elongated form of the full-length MMP-2 enzyme in solution: a molecular dynamics study.Sampling Assessment for Molecular Simulations Using Conformational Entropy Calculations.Molecular dynamics simulations of human butyrylcholinesterase.Understanding regioselective cleavage in peptide hydrolysis by a palladium(II) aqua complex: a theoretical point of view.Evaluation of the catalytic mechanism of AICAR transformylase by pH-dependent kinetics, mutagenesis, and quantum chemical calculations.A theoretical study of the aminolysis reaction of lysine 199 of human serum albumin with benzylpenicillin: consequences for immunochemistry of penicillins.Quantum chemical study of ester aminolysis catalyzed by a single adenine: a reference reaction for the ribosomal peptide synthesis.Molecular dynamics simulations of the mononuclear zinc-beta-lactamase from Bacillus cereus complexed with benzylpenicillin and a quantum chemical study of the reaction mechanism.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.Insights into the acylation mechanism of class A beta-lactamases from molecular dynamics simulations of the TEM-1 enzyme complexed with benzylpenicillin.Peptide hydrolysis catalyzed by matrix metalloproteinase 2: a computational study.Ureases: quantum chemical calculations on cluster models.Molecular dynamics simulations of the TEM-1 beta-lactamase complexed with cephalothin.Insights into the base catalysis exerted by the DD-transpeptidase from Streptomyces K15: a molecular dynamics study.Water-assisted alkaline hydrolysis of monobactams: a theoretical study.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.Molecular dynamics simulations of class C beta-lactamase from Citrobacter freundii: insights into the base catalyst for acylation.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.A combined semiempirical and DFT computational protocol for studying bioorganometallic complexes: application to molybdocene-cysteine complexes.Molecular dynamics simulations of the mononuclear zinc-beta-lactamase from Bacillus cereus.Quantum chemical study on the coordination environment of the catalytic zinc ion in matrix metalloproteinases.NH(3)-Assisted Ammonolysis of beta-Lactams: A Theoretical Study.Assessing the Protonation State of Drug Molecules: The Case of AztreonamApplication of the Interacting Quantum Atoms Approach to the S66 and Ionic-Hydrogen-Bond Datasets for Noncovalent InteractionsExtensive Simulations of the Full-Length Matrix Metalloproteinase-2 Enzyme in a Prereactive Complex with a Collagen Triple-Helical PeptideMolecular Modeling of Bioorganometallic Compounds: Thermodynamic Properties of Molybdocene-Glutathione Complexes and Mechanism of Peptide HydrolysisAlternative Interdomain Configurations of the Full-Length MMP-2 Enzyme Explored by Molecular Dynamics SimulationsAb Initio Benchmark Calculations on Ca(II) Complexes and Assessment of Density Functional Theory MethodologiesMolecular dynamics simulations of the active matrix metalloproteinase-2: Positioning of the N-terminal fragment and binding of a small peptide substrateMonoligand Zn(II) Complexes: Ab Initio Benchmark Calculations and Comparison with Density Functional Theory MethodologiesMolecular Dynamics Simulations of Matrix Metalloproteinase 2: Role of the Structural Metal Ions†,‡
P50
Q28175634-D841882B-9CB4-4F66-8722-61B82D133B02Q30881281-C8D9BA44-F9F3-4D53-A217-BA85663EFF3BQ34215876-E99D967A-5E24-40B3-87E1-A2AC3D997276Q36506434-AF5615E3-BA6F-4F19-99B7-CC61850D6698Q39103154-17567608-106A-48D1-847C-961DFFBB3D40Q39267210-3A7939EE-CF8B-4605-8491-B81D3D7ADB53Q39858958-D7B8AE72-C2B3-4EA0-9EFC-612E8683E37CQ40039429-E4E51E9F-E189-4738-A92D-7FE65613B909Q40297382-8F6C648B-FC39-444A-8C22-6D907B8E3C6AQ42647267-E9E21556-9EA4-4AE3-AFD6-E60CB4494839Q43043039-F180A2E9-CB99-45E3-8582-5541A3AFE87AQ43678038-E52F1DA2-ED0B-4BF9-AF1E-1E87A6E44EBCQ43692807-63E4357B-B70E-4354-BA2E-DDA8101AC367Q43692828-C948FC82-F3E6-4261-95CA-75A8ED263600Q43754421-9CD91E24-68B9-41AD-9643-61F01F5F77FDQ44001853-CAF105CD-9646-4808-A05E-5C11EB169CBDQ44190840-70F14543-DFDB-4AF4-83DE-74C7C9ED45F1Q44277181-53DE56B0-A2C8-4839-826E-65D8ABF6E909Q44671407-7B7B4F8E-AE64-4A97-9562-215D836EAA1AQ44685962-3497AD57-522C-4250-8925-22DF6F458A05Q45249720-6501AE4A-69E2-4651-9E95-F800E4412800Q45286875-5481B04F-0C7E-41C5-BCC7-8AEF372DDCE2Q45714591-7628EE81-C811-4F15-8E9E-AB6FD84D14EFQ46016189-162BDF0C-3EC1-49D6-B3CE-25E34C07E521Q46885626-A6682681-26D3-4A8F-9EFC-80DFCF47C3EFQ48146334-D72AD717-33B5-407F-A3CC-098E3D8CEEEEQ48358386-C6D1AC26-0729-4C68-9382-A96181226E78Q48909954-6ABD9B46-9A1C-4240-A21C-5DC90A74364FQ49318533-94BCBA23-94CD-4ECD-A858-0ECAC4D0DD3BQ51928159-F2C929B0-54A6-4035-BEB4-6698282529B9Q53883875-785B2A65-A060-40FF-AE87-E3711D303D1FQ58621920-33422933-4355-469E-ACA7-52B2D5A59783Q61644511-8659F53B-DD85-44E5-A33B-BDE1C7D376E7Q61644535-A9F3FB33-7068-4CC6-A293-4CA354B82DBBQ61644539-45DFDAAE-BB42-4C13-BBA6-32BE960B29BBQ61644550-987EFD7E-A034-48CE-AA9E-AEB75122C20DQ61644552-7A904D8D-BA92-4ECE-B68B-110F17C055B3Q61644569-11ABB4A8-13A8-46DD-B4F9-DD69AD27B8DDQ61644572-754EA309-84F7-4FD2-8167-3CD3B0C4F7A0Q61644578-6FAF259C-CD9F-4236-A67B-289AE50FFEE7
P50
description
hulumtues
@sq
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Dimas Suarez
@ast
Dimas Suarez
@en
Dimas Suarez
@es
Dimas Suarez
@nl
Dimas Suarez
@sl
type
label
Dimas Suarez
@ast
Dimas Suarez
@en
Dimas Suarez
@es
Dimas Suarez
@nl
Dimas Suarez
@sl
prefLabel
Dimas Suarez
@ast
Dimas Suarez
@en
Dimas Suarez
@es
Dimas Suarez
@nl
Dimas Suarez
@sl
P1053
L-7937-2014
P106
P21
P31
P3829
P496
0000-0001-8003-2309