Lista de obras -

Ab Initio Molecular Dynamics Simulation and Energetics of the Ribulose-1,5-biphosphate Carboxylation Reaction Catalyzed by Rubisco: Toward Elucidating the Stereospecific Protonation Mechanism

artículo científico publicado en 2019

An efficient Z-score algorithm for assessing sequence alignments

artículo científico publicado en 2004

C-type lectin-like domains in Fugu rubripes

artículo científico publicado en 2004

Calculation of a Complete Enzymic Reaction Surface: Reaction and Activation Free Energies for Hydride-Ion Transfer in Dihydrofolate Reductase

artículo científico publicado en 2007

Combining docking and molecular dynamic simulations in drug design

artículo científico publicado en 2006

Comparative analysis of structural properties of the C-type-lectin-like domain (CTLD).

artículo científico publicado en 2003

Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods for enzymic reactions. II. An energy decomposition analysis.

artículo científico publicado en 2002

Computational methods for the study of enzymic reaction mechanisms III: a perturbation plus QM/MM approach for calculating relative free energies of protonation

artículo científico publicado en 2005

Conformation of prion protein repeat peptides probed by FRET measurements and molecular dynamics simulations

artículo científico publicado en 2004

Copper-induced conformational change in a marsupial prion protein repeat peptide probed using FTIR spectroscopy

artículo científico publicado en 2002

Directions for Optimization of Photosynthetic Carbon Fixation: RuBisCO's Efficiency May Not Be So Constrained After All.

artículo científico publicado en 2018

Ensuring Mixing Efficiency of Replica-Exchange Molecular Dynamics Simulations

artículo científico publicado en 2008

Estimating Relative Disulfide Energies: An Accurate Ab Initio Potential Energy Surface

article

Evolution of vertebrate genes related to prion and Shadoo proteins--clues from comparative genomic analysis

artículo científico publicado en 2004

Hepatic phospholipid changes induced by sustained oxygen supplementation

artículo científico publicado en 2002

Hybrid Quantum and Molecular Mechanical (QM/MM) Studies on the Pyruvate tol-Lactate Interconversion inl-Lactate Dehydrogenase

artículo científico publicado en 1997

Identification of the RGG box motif in Shadoo: RNA-binding and signaling roles?

artículo científico publicado en 2008

Integron-sequestered dihydrofolate reductase: a recently redeployed enzyme

artículo científico publicado en 2006

Kohn-Sham Density Functional Calculations Reveal Proton Wires in the Enolization and Carboxylase Reactions Catalyzed by Rubisco

scientific article published on 06 April 2020

Mechanism of Oxygenase-Pathway Reactions Catalyzed by Rubisco from Large-Scale Kohn-Sham Density Functional Calculations

artículo científico publicado en 2019

Mechanistic aspects of biological redox reactions involving NADH. Part 5.—AM1 transition-state studies for the pyruvate–L-lactate interconversion inL-lactate dehydrogenase

Methyltetrahydrofolate:corrinoid/iron-sulfur protein methyltransferase (MeTr): protonation state of the ligand and active-site residues

artículo científico publicado en 2009

Optimization of parameters for molecular dynamics simulation using smooth particle‐mesh Ewald in GROMACS 4.5 ⬇️

artículo científico publicado el 5 de abril de 2011

Putative functional role for the invariant aspartate 263 residue of Rhodospirillum rubrum Rubisco.

artículo científico publicado en 2009

Redefinition of rubisco carboxylase reaction reveals origin of water for hydration and new roles for active-site residues

artículo científico publicado en 2008

Response: Commentary: Directions for Optimization of Photosynthetic Carbon Fixation: RuBisCO's Efficiency May Not Be So Constrained After All

scientific article published on 22 November 2019

Revised mechanism of carboxylation of ribulose-1,5-biphosphate by rubisco from large scale quantum chemical calculations

scientific article published on 14 May 2018

Shadoo, a new protein highly conserved from fish to mammals and with similarity to prion protein

artículo científico publicado en 2003

Synthesis of quaternised 2-aminopyrimido[4,5-d]pyrimidin-4(3H)-ones and their biological activity with dihydrofolate reductase

artículo científico publicado en 2003

The C-type lectin-like domain superfamily

artículo científico publicado en 2005

The prion protein gene: identifying regulatory signals using marsupial sequence.

artículo científico publicado en 2005

Lista de obras de

Ab Initio Molecular Dynamics Simulation and Energetics of the Ribulose-1,5-biphosphate Carboxylation Reaction Catalyzed by Rubisco: Toward Elucidating the Stereospecific Protonation Mechanism

An efficient Z-score algorithm for assessing sequence alignments

C-type lectin-like domains in Fugu rubripes

Calculation of a Complete Enzymic Reaction Surface: Reaction and Activation Free Energies for Hydride-Ion Transfer in Dihydrofolate Reductase

Combining docking and molecular dynamic simulations in drug design

Comparative analysis of structural properties of the C-type-lectin-like domain (CTLD).

Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods for enzymic reactions. II. An energy decomposition analysis.

Computational methods for the study of enzymic reaction mechanisms III: a perturbation plus QM/MM approach for calculating relative free energies of protonation

Conformation of prion protein repeat peptides probed by FRET measurements and molecular dynamics simulations

Copper-induced conformational change in a marsupial prion protein repeat peptide probed using FTIR spectroscopy

Directions for Optimization of Photosynthetic Carbon Fixation: RuBisCO's Efficiency May Not Be So Constrained After All.

Ensuring Mixing Efficiency of Replica-Exchange Molecular Dynamics Simulations

Estimating Relative Disulfide Energies: An Accurate Ab Initio Potential Energy Surface

Evolution of vertebrate genes related to prion and Shadoo proteins--clues from comparative genomic analysis

Hepatic phospholipid changes induced by sustained oxygen supplementation

Hybrid Quantum and Molecular Mechanical (QM/MM) Studies on the Pyruvate tol-Lactate Interconversion inl-Lactate Dehydrogenase

Identification of the RGG box motif in Shadoo: RNA-binding and signaling roles?

Integron-sequestered dihydrofolate reductase: a recently redeployed enzyme

Kohn-Sham Density Functional Calculations Reveal Proton Wires in the Enolization and Carboxylase Reactions Catalyzed by Rubisco

Mechanism of Oxygenase-Pathway Reactions Catalyzed by Rubisco from Large-Scale Kohn-Sham Density Functional Calculations

Mechanistic aspects of biological redox reactions involving NADH. Part 5.—AM1 transition-state studies for the pyruvate–L-lactate interconversion inL-lactate dehydrogenase

Methyltetrahydrofolate:corrinoid/iron-sulfur protein methyltransferase (MeTr): protonation state of the ligand and active-site residues

Optimization of parameters for molecular dynamics simulation using smooth particle‐mesh Ewald in GROMACS 4.5 ⬇️

Putative functional role for the invariant aspartate 263 residue of Rhodospirillum rubrum Rubisco.

Redefinition of rubisco carboxylase reaction reveals origin of water for hydration and new roles for active-site residues

Response: Commentary: Directions for Optimization of Photosynthetic Carbon Fixation: RuBisCO's Efficiency May Not Be So Constrained After All

Revised mechanism of carboxylation of ribulose-1,5-biphosphate by rubisco from large scale quantum chemical calculations

Shadoo, a new protein highly conserved from fish to mammals and with similarity to prion protein

Synthesis of quaternised 2-aminopyrimido[4,5-d]pyrimidin-4(3H)-ones and their biological activity with dihydrofolate reductase

The C-type lectin-like domain superfamily

The prion protein gene: identifying regulatory signals using marsupial sequence.