Lista de obras - Haibo Yu - Dominio Público Uruguay

"Proton holes" in long-range proton transfer reactions in solution and enzymes: A theoretical analysis

artículo científico publicado en 2006

11B NMR Chemical Shift Predictions via Density Functional Theory and Gauge-Including Atomic Orbital Approach: Applications to Structural Elucidations of Boron-Containing Molecules

scientific article published on 19 July 2019

A Combined Experimental and Theoretical Study of Ion Solvation in Liquid N-Methylacetamide ⬇️

artículo científico publicado el 11 de agosto de 2010

A new class of quadruplex DNA-binding nickel Schiff base complexes

scientific article published on 27 March 2020

A systematic benchmarking of computational vibrational spectroscopy with DFTB3: Normal mode analysis and fast Fourier transform dipole autocorrelation function

artículo científico publicado en 2018

Allosteric activation transitions in enzymes and biomolecular motors: insights from atomistic and coarse-grained simulations

artículo científico publicado en 2013

Ammonium Aminodiboranate: A Long-Sought Isomer of Diammoniate of Diborane and Ammonia Borane Dimer

artículo científico publicado en 2016

Atomistic Insights into Photoprotein Formation: Computational Prediction of the Properties of Coelenterazine and Oxygen Binding in Obelin

scientific article published on 16 December 2019

Biomolecular modeling: Goals, problems, perspectives

artículo científico publicado en 2006

Charge-on-spring polarizable water models revisited: From water clusters to liquid water to ice

artículo científico publicado en 2004

Comparative studies of catalytic pathways for Streptococcus pneumoniae sialidases NanA, NanB and NanC

scientific article published in Scientific Reports

Comparison of properties of Aib-rich peptides in crystal and solution: a molecular dynamics study

artículo científico publicado en 2004

Computational Glycobiology: Mechanistic Studies of Carbohydrate-Active Enzymes and Implication for Inhibitor Design.

artículo científico publicado en 2017

Computational characterisation of the interactions between human ST6Gal I and transition-state analogue inhibitors: insights for inhibitor design

artículo científico publicado en 2015

Computer-aided design of human sialyltransferase inhibitors of hST8Sia III.

artículo científico publicado en 2017

Depolymerization of sodium polyphosphates on an iron oxide surface at high temperature.

artículo científico publicado en 2018

Description of phosphate hydrolysis reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) theory. 1. Parameterization

artículo científico publicado en 2008

Design of new selective inhibitors of cyclooxygenase-2 by dynamic assembly of molecular building blocks.

artículo científico publicado en 2001

Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes

artículo científico publicado en 2006

Differential-Mobility Spectrometry of 1-Deoxysphingosine Isomers: New Insights into the Gas Phase Structures of Ionized Lipids.

artículo científico publicado en 2018

Discovery of in silico hits targeting the nsP3 macro domain of chikungunya virus

artículo científico publicado en 2014

Divergent Pd-catalyzed cross-coupling of allenyloxazolidinones to give chiral 1,3-dienes and vinyloxazolidinones

artículo científico publicado en 2019

Effect of methylation on the stability and solvation free energy of amylose and cellulose fragments: a molecular dynamics study

artículo científico publicado en 2004

Engineering the hERG1 Selectivity Filter into the NaK Pore Domain

Exploration of the Dehydrogenation Pathways of Ammonia Diborane and Diammoniate of Diborane by Molecular Dynamics Simulations Using Reactive Force Fields

artículo científico publicado en 2020

Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction

artículo científico publicado en 2007

Extensive conformational transitions are required to turn on ATP hydrolysis in myosin.

artículo científico publicado en 2008

Heteroatom-doped MoSe2 Nanosheets with Enhanced Hydrogen Evolution Kinetics for Alkaline Water Splitting

artículo científico publicado en 2018

Hydration number, topological control, and ion selectivity.

scientific article published on June 2009

Identification of chikungunya virus nsP2 protease inhibitors using structure-base approaches

artículo científico publicado en 2015

Ion selectivity in channels and transporters

artículo científico publicado en 2011

Mechanisms of Pressure-Induced Structural Transformation in Confined Sodium Borate Glasses

scientific article published on 19 December 2019

Mechanochemical coupling in the myosin motor domain. I. Insights from equilibrium active-site simulations

artículo científico publicado en 2007

Mechanochemical coupling in the myosin motor domain. II. Analysis of critical residues

artículo científico publicado en 2007

Molecular Docking Studies to Explore Potential Binding Pockets and Inhibitors for Chikungunya Virus Envelope Glycoproteins

artículo científico publicado en 2017

Molecular Quantum Dot Cellular Automata Based on Diboryl Monoradical Anions

Molecular dynamics simulation of human interleukin-4: comparison with NMR data and effect of pH, counterions and force field on tertiary structure stability

article

Molecular dynamics simulations of liquid methanol and methanol–water mixtures with polarizable models

article

Molecular dynamics simulations of peptides containing an unnatural amino acid: dimerization, folding, and protein binding

artículo científico publicado en 2004

Molecular dynamics study of the stabilities of consensus designed ankyrin repeat proteins

article

On the utilization of energy minimization to the study of ion selectivity

artículo científico publicado en 2009

Polarisable force fields: what do they add in biomolecular simulations?

artículo científico publicado en 2020

Protonation of key acidic residues is critical for the K+-selectivity of the Na/K pump ⬇️

artículo científico publicado el 11 de septiembre de 2011

Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols

artículo científico publicado en 2019

Rationalising pKa shifts in Bacillus circulans xylanase with computational studies.

artículo científico publicado en 2016

Remodeling the endoplasmic reticulum proteostasis network restores proteostasis of pathogenic GABAA receptors

scientific article published in PLoS ONE

Selective binding modes and allosteric inhibitory effects of lupane triterpenes on protein tyrosine phosphatase 1B.

artículo científico publicado en 2016

Selectivity of externally facing ion-binding sites in the Na/K pump to alkali metals and organic cations

artículo científico publicado en 2010

Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field.

artículo científico publicado en 2010

Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field

artículo científico publicado en 2013

Structural basis of the potency and selectivity of Urotoxin, a potent Kv1 blocker from scorpion venom

artículo científico publicado en 2019

The effect of DNA backbone on the triplet mechanism of UV-induced thymine-thymine (6-4) dimer formation

article

The vibrational spectra of protonated water clusters: A benchmark for self-consistent-charge density-functional tight binding

article

Theoretical Investigation on the Single Transition-Metal Atom-Decorated Defective MoS2 for Electrocatalytic Ammonia Synthesis

artículo científico publicado en 2019

Transition state-based ST6Gal I inhibitors: Mimicking the phosphodiester linkage with a triazole or carbamate through an enthalpy-entropy compensation.

artículo científico publicado en 2017

Two mechanisms of ion selectivity in protein binding sites

artículo científico publicado en 2010

pKa cycling of the general acid/base in glycoside hydrolase families 33 and 34.

artículo científico publicado en 2014

Lista de obras de Haibo Yu

"Proton holes" in long-range proton transfer reactions in solution and enzymes: A theoretical analysis

11B NMR Chemical Shift Predictions via Density Functional Theory and Gauge-Including Atomic Orbital Approach: Applications to Structural Elucidations of Boron-Containing Molecules

A Combined Experimental and Theoretical Study of Ion Solvation in Liquid N-Methylacetamide ⬇️

A new class of quadruplex DNA-binding nickel Schiff base complexes

A systematic benchmarking of computational vibrational spectroscopy with DFTB3: Normal mode analysis and fast Fourier transform dipole autocorrelation function

Allosteric activation transitions in enzymes and biomolecular motors: insights from atomistic and coarse-grained simulations

Ammonium Aminodiboranate: A Long-Sought Isomer of Diammoniate of Diborane and Ammonia Borane Dimer

Atomistic Insights into Photoprotein Formation: Computational Prediction of the Properties of Coelenterazine and Oxygen Binding in Obelin

Biomolecular modeling: Goals, problems, perspectives

Charge-on-spring polarizable water models revisited: From water clusters to liquid water to ice

Comparative studies of catalytic pathways for Streptococcus pneumoniae sialidases NanA, NanB and NanC

Comparison of properties of Aib-rich peptides in crystal and solution: a molecular dynamics study

Computational Glycobiology: Mechanistic Studies of Carbohydrate-Active Enzymes and Implication for Inhibitor Design.

Computational characterisation of the interactions between human ST6Gal I and transition-state analogue inhibitors: insights for inhibitor design

Computer-aided design of human sialyltransferase inhibitors of hST8Sia III.

Depolymerization of sodium polyphosphates on an iron oxide surface at high temperature.

Description of phosphate hydrolysis reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) theory. 1. Parameterization

Design of new selective inhibitors of cyclooxygenase-2 by dynamic assembly of molecular building blocks.

Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes

Differential-Mobility Spectrometry of 1-Deoxysphingosine Isomers: New Insights into the Gas Phase Structures of Ionized Lipids.

Discovery of in silico hits targeting the nsP3 macro domain of chikungunya virus

Divergent Pd-catalyzed cross-coupling of allenyloxazolidinones to give chiral 1,3-dienes and vinyloxazolidinones

Effect of methylation on the stability and solvation free energy of amylose and cellulose fragments: a molecular dynamics study

Engineering the hERG1 Selectivity Filter into the NaK Pore Domain

Exploration of the Dehydrogenation Pathways of Ammonia Diborane and Diammoniate of Diborane by Molecular Dynamics Simulations Using Reactive Force Fields

Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction

Extensive conformational transitions are required to turn on ATP hydrolysis in myosin.

Heteroatom-doped MoSe2 Nanosheets with Enhanced Hydrogen Evolution Kinetics for Alkaline Water Splitting

Hydration number, topological control, and ion selectivity.

Identification of chikungunya virus nsP2 protease inhibitors using structure-base approaches

Ion selectivity in channels and transporters

Mechanisms of Pressure-Induced Structural Transformation in Confined Sodium Borate Glasses

Mechanochemical coupling in the myosin motor domain. I. Insights from equilibrium active-site simulations

Mechanochemical coupling in the myosin motor domain. II. Analysis of critical residues

Molecular Docking Studies to Explore Potential Binding Pockets and Inhibitors for Chikungunya Virus Envelope Glycoproteins

Molecular Quantum Dot Cellular Automata Based on Diboryl Monoradical Anions

Molecular dynamics simulation of human interleukin-4: comparison with NMR data and effect of pH, counterions and force field on tertiary structure stability

Molecular dynamics simulations of liquid methanol and methanol–water mixtures with polarizable models

Molecular dynamics simulations of peptides containing an unnatural amino acid: dimerization, folding, and protein binding

Molecular dynamics study of the stabilities of consensus designed ankyrin repeat proteins

On the utilization of energy minimization to the study of ion selectivity

Polarisable force fields: what do they add in biomolecular simulations?

Protonation of key acidic residues is critical for the K+-selectivity of the Na/K pump ⬇️

Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols

Rationalising pKa shifts in Bacillus circulans xylanase with computational studies.

Remodeling the endoplasmic reticulum proteostasis network restores proteostasis of pathogenic GABAA receptors

Selective binding modes and allosteric inhibitory effects of lupane triterpenes on protein tyrosine phosphatase 1B.

Selectivity of externally facing ion-binding sites in the Na/K pump to alkali metals and organic cations

Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field.

Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field

Structural basis of the potency and selectivity of Urotoxin, a potent Kv1 blocker from scorpion venom

The effect of DNA backbone on the triplet mechanism of UV-induced thymine-thymine (6-4) dimer formation

The vibrational spectra of protonated water clusters: A benchmark for self-consistent-charge density-functional tight binding

Theoretical Investigation on the Single Transition-Metal Atom-Decorated Defective MoS2 for Electrocatalytic Ammonia Synthesis

Transition state-based ST6Gal I inhibitors: Mimicking the phosphodiester linkage with a triazole or carbamate through an enthalpy-entropy compensation.

Two mechanisms of ion selectivity in protein binding sites

pKa cycling of the general acid/base in glycoside hydrolase families 33 and 34.