Phosphate Monoester Hydrolysis by Trinuclear Alkaline Phosphatase; DFT Study of Transition States and Reaction Mechanism

A DFT study of the applicability of the charge balance model in two-metal enzymes: The case of cAMP-dependent protein kinase

(2013) António J.M. Ribeiro et al.   CHEMICAL PHYSICS LETTERS

The Catalytic Mechanism of Protein Phosphatase 5 Established by DFT Calculations

(2013) António J. M. Ribeiro et al.   CHEMISTRY-A EUROPEAN JOURNAL

On the Effect of Varying Constraints in the Quantum Mechanics Only Modeling of Enzymatic Reactions: The Case of Acetylene Hydratase

(2013) Rong-Zhen Liao et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Stabilization of Different Types of Transition States in a Single Enzyme Active Site: QM/MM Analysis of Enzymes in the Alkaline Phosphatase Superfamily

(2013) Guanhua Hou et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Modeling catalytic promiscuity in the alkaline phosphatase superfamily

(2013) Fernanda Duarte et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Catalytic Mechanism of the Arylsulfatase Promiscuous Enzyme fromPseudomonas Aeruginosa

(2012) Tiziana Marino et al.   CHEMISTRY-A EUROPEAN JOURNAL

What Occurs by Replacing Mn2+ with Co2+ in Human Arginase I: First-Principles Computational Analysis

(2012) Tiziana Marino et al.   INORGANIC CHEMISTRY

Can Human Prolidase Enzyme Use Different Metals for Full Catalytic Activity?

(2011) Marta E. Alberto et al.   INORGANIC CHEMISTRY

Computational Modeling of the Catalytic Mechanism of Human Placental Alkaline Phosphatase (PLAP)

(2011) Gabriela L. Borosky et al.   Journal of Chemical Information and Modeling

Quantum Chemical Modeling of Enzymatic Reactions: The Case of Decarboxylation

(2011) Rong-Zhen Liao et al.   Journal of Chemical Theory and Computation

High-Resolution Analysis of Zn2+ Coordination in the Alkaline Phosphatase Superfamily by EXAFS and X-ray Crystallography

(2011) Elena Bobyr et al.   JOURNAL OF MOLECULAR BIOLOGY

Promiscuity in Alkaline Phosphatase Superfamily. Unraveling Evolution through Molecular Simulations

(2011) Violeta López-Canut et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

QM/MM Analysis Suggests That Alkaline Phosphatase (AP) and Nucleotide Pyrophosphatase/Phosphodiesterase Slightly Tighten the Transition State for Phosphate Diester Hydrolysis Relative to Solution: Implication for Catalytic Promiscuity in the AP Superfamily

(2011) Guanhua Hou et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Phosphate Mono- and Diesterase Activities of the Trinuclear Zinc Enzyme Nuclease P1—Insights from Quantum Chemical Calculations

(2010) Rong-Zhen Liao et al.   INORGANIC CHEMISTRY

Theoretical Study of Phosphodiester Hydrolysis in Nucleotide Pyrophosphatase/Phosphodiesterase. Environmental Effects on the Reaction Mechanism

(2010) Violeta López-Canut et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical Modeling of the Reaction Mechanism of Phosphate Monoester Hydrolysis in Alkaline Phosphatase

(2009) Violeta López-Canut et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Arginine Coordination in Enzymatic Phosphoryl Transfer: Evaluation of the Effect of Arg166 Mutations inEscherichia coliAlkaline Phosphatase†‡

(2008) Patrick J. O’Brien et al.   BIOCHEMISTRY

Structure of Diethyl Phosphate Bound to the Binuclear Metal Center of Phosphotriesterase†‡

(2008) Jungwook Kim et al.   BIOCHEMISTRY

On the Interpretation of the Observed Linear Free Energy Relationship in Phosphate Hydrolysis: A Thorough Computational Study of Phosphate Diester Hydrolysis in Solution†

(2008) Edina Rosta et al.   BIOCHEMISTRY

Quantum Chemical Modeling of the Dehalogenation Reaction of Haloalcohol Dehalogenase

(2008) Kathrin H. Hopmann et al.   Journal of Chemical Theory and Computation

Thermodynamics of the hydrolysis reactions of α-d-galactose 1-phosphate, sn-glycerol 3-phosphate, 4-nitrophenyl phosphate, phosphocreatine, and 3-phospho-d-glycerate

(2008) Robert N. Goldberg et al.   JOURNAL OF CHEMICAL THERMODYNAMICS

Reaction mechanism of the binuclear zinc enzyme glyoxalase II – A theoretical study

(2008) Shi-Lu Chen et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

Peptide Hydrolysis by the Binuclear Zinc Enzyme Aminopeptidase fromAeromonas proteolytica:  A Density Functional Theory Study

(2008) Shi-Lu Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Technical aspects of quantum chemical modeling of enzymatic reactions: the case of phosphotriesterase

(2008) Shi-Lu Chen et al.   THEORETICAL CHEMISTRY ACCOUNTS