Lista de obras -

A Light-Induced Reaction with Oxygen Leads to Chromophore Decomposition and Irreversible Photobleaching in GFP-Type Proteins.

artículo científico publicado en 2015

All-atom structures and calcium binding sites of the bacterial photosynthetic LH1-RC core complex from Thermochromatium tepidum.

artículo científico publicado en 2014

Amide-imide tautomerization in the glutamine side chain in enzymatic and photochemical reactions in proteins

artículo científico publicado en 2018

Analysis of proton wires in the enzyme active site suggests a mechanism of c-di-GMP hydrolysis by the EAL domain phosphodiesterases.

artículo científico publicado en 2016

Biochemical evidence for the tyrosine involvement in cationic intermediate stabilization in mouse beta-carotene 15, 15'-monooxygenase

artículo científico publicado en 2009

Catalytic Cycle of Penicillin Acylase from <i>Escherichia coli</i>: QM/MM Modeling of Chemical Transformations in the Enzyme Active Site upon Penicillin G Hydrolysis

artículo científico publicado en 2014

Computational Challenges in Modeling of Representative Bioimaging Proteins: GFP-Like Proteins, Flavoproteins, and Phytochromes

scientific article published on 10 May 2019

Computational Modeling Reveals the Mechanism of Fluorescent State Recovery in the Reversibly Photoswitchable Protein Dreiklang

artículo científico publicado en 2019

Computational Modeling Reveals the Mechanism of Fluorescent State Recovery in the Reversibly Photoswitchable Protein Dreiklang

Computational characterization of reaction intermediates in the photocycle of the sensory domain of the AppA blue light photoreceptor.

artículo científico publicado en 2010

Computational study of a transition state analog of phosphoryl transfer in the Ras-RasGAP complex: AlF(x) versus MgF3-.

artículo científico publicado en 2005

Conformation-dependent chemical reaction of formic acid with an oxygen atom.

artículo científico publicado en 2009

Conformational partitioning in pH-induced fluorescence of the kindling fluorescent protein (KFP).

artículo científico publicado en 2011

Coupling between the BLUF and EAL domains in the blue light-regulated phosphodiesterase BlrP1.

artículo científico publicado en 2010

Effect of protein environment on electronically excited and ionized states of the green fluorescent protein chromophore.

artículo científico publicado en 2011

Emission of SH radicals in solid krypton: mixed quantum-classical molecular dynamics simulations

Excited-state site effects in luminescence spectroscopy of SH radicals in krypton matrices: Experiment and simulations

First-principles characterization of the energy landscape and optical spectra of green fluorescent protein along the A→I→B proton transfer route

artículo científico publicado en 2013

Ground-state structures and vertical excitations for the kindling fluorescent protein asFP595.

artículo científico publicado en 2006

Hydrolysis of Guanosine Triphosphate (GTP) by the Ras·GAP Protein Complex: Reaction Mechanism and Kinetic Scheme.

artículo científico publicado en 2015

Improving the Design of the Triple-Decker Motif in Red Fluorescent Proteins.

artículo científico publicado en 2017

Intermolecular complexes of HXeOH with water: stabilization and destabilization effects

artículo científico publicado en 2002

Interplay between Locally Excited and Charge Transfer States Governs the Photoswitching Mechanism in the Fluorescent Protein Dreiklang

artículo científico publicado en 2021

Mechanism of the myosin catalyzed hydrolysis of ATP as rationalized by molecular modeling

artículo científico publicado en 2007

Mechanism of triphosphate hydrolysis in aqueous solution: QM/MM simulations in water clusters

artículo científico publicado en 2006

Mechanisms of ATP to cAMP Conversion Catalyzed by the Mammalian Adenylyl Cyclase: A Role of Magnesium Coordination Shells and Proton Wires

Mechanisms of guanosine triphosphate hydrolysis by Ras and Ras-GAP proteins as rationalized by ab initio QM/MM simulations

artículo científico publicado en 2007

Minimum energy reaction profiles for ATP hydrolysis in myosin

scientific article published on 23 July 2011

Modeling Structure and Absorption Spectra of the Bacteriophytochrome-Based Fluorescent Protein IFP1.4

Modeling reactivation of the phosphorylated human butyrylcholinesterase by QM(DFTB)/MM calculations

Modeling the Complete Catalytic Cycle of Aspartoacylase.

artículo científico publicado en 2016

Modeling the role of G12V and G13V Ras mutations in the Ras-GAP-catalyzed hydrolysis reaction of guanosine triphosphate

artículo científico publicado en 2014

Molecular Modeling Clarifies the Mechanism of Chromophore Maturation in the Green Fluorescent Protein.

artículo científico publicado en 2017

Molecular Modeling the Reaction Mechanism of Serine-Carboxyl Peptidases.

artículo científico publicado en 2006

Molecular models predict light-induced glutamine tautomerization in BLUF photoreceptors

artículo científico publicado en 2008

On photoabsorption of the neutral form of the green fluorescent protein chromophore

artículo científico publicado en 2009

On quantum mechanical – molecular mechanical (QM/MM) approaches to model hydrolysis of acetylcholine by acetylcholinesterase

artículo científico publicado en 2012

Opening the Arg-Glu salt bridge in myosin: computational study.

artículo científico publicado en 2009

Optimization of Cholinesterase-Based Catalytic Bioscavengers Against Organophosphorus Agents.

artículo científico publicado en 2018

Photochemical Synthesis of H2O2from the H2O···O(3P) van der Waals Complex: Experimental Observations in Solid Krypton and Theoretical Modeling

artículo científico publicado en 2007

Photoinduced Chemistry in Fluorescent Proteins: Curse or Blessing?

artículo científico publicado en 2016

QM/MM modeling the Ras-GAP catalyzed hydrolysis of guanosine triphosphate.

artículo científico publicado en 2005

Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore. 1. Electronically Excited and Ionized States of the Anionic Chromophore in the Gas Phase

artículo científico publicado en 2009

Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore: 2. Cis-Trans Isomerization in Water.

artículo científico publicado en 2009

Quantum chemical modeling of the GTP hydrolysis by the RAS-GAP protein complex

artículo científico publicado en 2004

Quantum chemistry behind bioimaging: insights from ab initio studies of fluorescent proteins and their chromophores.

artículo científico publicado en 2011

Structure of the Brain N-Acetylaspartate Biosynthetic Enzyme NAT8L Revealed by Computer Modeling

scientific article published on 08 July 2020

Theoretical characterization of the photochemical reaction CO2 + O(3P) → CO + O2 related to experiments in solid krypton

artículo científico publicado en 2020

Theoretical vibrational spectroscopy of intermediates and the reaction mechanism of the guanosine triphosphate hydrolysis by the protein complex Ras-GAP.

artículo científico publicado en 2016

Thermal isomerization of the chromoprotein asFP595 and its kindling mutant A143G: QM/MM molecular dynamics simulations.

artículo científico publicado en 2013

Toward Molecular-Level Characterization of Photoinduced Decarboxylation of the Green Fluorescent Protein: Accessibility of the Charge-Transfer States

artículo científico publicado en 2012

Triple-Decker Motif for Red-Shifted Fluorescent Protein Mutants.

artículo científico publicado en 2013

Tuning Electrostatic Gating of Semiconducting Carbon Nanotubes by Controlling Protein Orientation in Biosensing Devices

artículo científico publicado en 2021

Unusual emitting states of the kindling fluorescent protein: appearance of the cationic chromophore in the GFP family.

artículo científico publicado en 2013

Why does mutation of Gln61 in Ras by the nitro analog NGln maintain activity of Ras-GAP in hydrolysis of guanosine triphosphate?

scientific article published on 29 September 2015

Lista de obras de

A Light-Induced Reaction with Oxygen Leads to Chromophore Decomposition and Irreversible Photobleaching in GFP-Type Proteins.

All-atom structures and calcium binding sites of the bacterial photosynthetic LH1-RC core complex from Thermochromatium tepidum.

Amide-imide tautomerization in the glutamine side chain in enzymatic and photochemical reactions in proteins

Analysis of proton wires in the enzyme active site suggests a mechanism of c-di-GMP hydrolysis by the EAL domain phosphodiesterases.

Biochemical evidence for the tyrosine involvement in cationic intermediate stabilization in mouse beta-carotene 15, 15'-monooxygenase

Catalytic Cycle of Penicillin Acylase from <i>Escherichia coli</i>: QM/MM Modeling of Chemical Transformations in the Enzyme Active Site upon Penicillin G Hydrolysis

Computational Challenges in Modeling of Representative Bioimaging Proteins: GFP-Like Proteins, Flavoproteins, and Phytochromes

Computational Modeling Reveals the Mechanism of Fluorescent State Recovery in the Reversibly Photoswitchable Protein Dreiklang

Computational Modeling Reveals the Mechanism of Fluorescent State Recovery in the Reversibly Photoswitchable Protein Dreiklang

Computational characterization of reaction intermediates in the photocycle of the sensory domain of the AppA blue light photoreceptor.

Computational study of a transition state analog of phosphoryl transfer in the Ras-RasGAP complex: AlF(x) versus MgF3-.

Conformation-dependent chemical reaction of formic acid with an oxygen atom.

Conformational partitioning in pH-induced fluorescence of the kindling fluorescent protein (KFP).

Coupling between the BLUF and EAL domains in the blue light-regulated phosphodiesterase BlrP1.

Effect of protein environment on electronically excited and ionized states of the green fluorescent protein chromophore.

Emission of SH radicals in solid krypton: mixed quantum-classical molecular dynamics simulations

Excited-state site effects in luminescence spectroscopy of SH radicals in krypton matrices: Experiment and simulations

First-principles characterization of the energy landscape and optical spectra of green fluorescent protein along the A→I→B proton transfer route

Ground-state structures and vertical excitations for the kindling fluorescent protein asFP595.

Hydrolysis of Guanosine Triphosphate (GTP) by the Ras·GAP Protein Complex: Reaction Mechanism and Kinetic Scheme.

Improving the Design of the Triple-Decker Motif in Red Fluorescent Proteins.

Intermolecular complexes of HXeOH with water: stabilization and destabilization effects

Interplay between Locally Excited and Charge Transfer States Governs the Photoswitching Mechanism in the Fluorescent Protein Dreiklang

Mechanism of the myosin catalyzed hydrolysis of ATP as rationalized by molecular modeling

Mechanism of triphosphate hydrolysis in aqueous solution: QM/MM simulations in water clusters

Mechanisms of ATP to cAMP Conversion Catalyzed by the Mammalian Adenylyl Cyclase: A Role of Magnesium Coordination Shells and Proton Wires

Mechanisms of guanosine triphosphate hydrolysis by Ras and Ras-GAP proteins as rationalized by ab initio QM/MM simulations

Minimum energy reaction profiles for ATP hydrolysis in myosin

Modeling Structure and Absorption Spectra of the Bacteriophytochrome-Based Fluorescent Protein IFP1.4

Modeling reactivation of the phosphorylated human butyrylcholinesterase by QM(DFTB)/MM calculations

Modeling the Complete Catalytic Cycle of Aspartoacylase.

Modeling the role of G12V and G13V Ras mutations in the Ras-GAP-catalyzed hydrolysis reaction of guanosine triphosphate

Molecular Modeling Clarifies the Mechanism of Chromophore Maturation in the Green Fluorescent Protein.

Molecular Modeling the Reaction Mechanism of Serine-Carboxyl Peptidases.

Molecular models predict light-induced glutamine tautomerization in BLUF photoreceptors

On photoabsorption of the neutral form of the green fluorescent protein chromophore

On quantum mechanical – molecular mechanical (QM/MM) approaches to model hydrolysis of acetylcholine by acetylcholinesterase

Opening the Arg-Glu salt bridge in myosin: computational study.

Optimization of Cholinesterase-Based Catalytic Bioscavengers Against Organophosphorus Agents.

Photochemical Synthesis of H2O2from the H2O···O(3P) van der Waals Complex: Experimental Observations in Solid Krypton and Theoretical Modeling

Photoinduced Chemistry in Fluorescent Proteins: Curse or Blessing?

QM/MM modeling the Ras-GAP catalyzed hydrolysis of guanosine triphosphate.

Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore. 1. Electronically Excited and Ionized States of the Anionic Chromophore in the Gas Phase

Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore: 2. Cis-Trans Isomerization in Water.

Quantum chemical modeling of the GTP hydrolysis by the RAS-GAP protein complex

Quantum chemistry behind bioimaging: insights from ab initio studies of fluorescent proteins and their chromophores.

Structure of the Brain N-Acetylaspartate Biosynthetic Enzyme NAT8L Revealed by Computer Modeling

Theoretical characterization of the photochemical reaction CO2 + O(3P) → CO + O2 related to experiments in solid krypton

Theoretical vibrational spectroscopy of intermediates and the reaction mechanism of the guanosine triphosphate hydrolysis by the protein complex Ras-GAP.

Thermal isomerization of the chromoprotein asFP595 and its kindling mutant A143G: QM/MM molecular dynamics simulations.

Toward Molecular-Level Characterization of Photoinduced Decarboxylation of the Green Fluorescent Protein: Accessibility of the Charge-Transfer States

Triple-Decker Motif for Red-Shifted Fluorescent Protein Mutants.

Tuning Electrostatic Gating of Semiconducting Carbon Nanotubes by Controlling Protein Orientation in Biosensing Devices

Unusual emitting states of the kindling fluorescent protein: appearance of the cationic chromophore in the GFP family.

Why does mutation of Gln61 in Ras by the nitro analog NGln maintain activity of Ras-GAP in hydrolysis of guanosine triphosphate?