Lista de obras -

7-Methoxytacrine and 2-Aminobenzothiazole Heterodimers: Structure-Mechanism Relationship of Amyloid Inhibitors Based on Rational Design

artículo científico publicado en 2020

A New Method for Navigating Optimal Direction for Pulling Ligand from Binding Pocket: Application to Ranking Binding Affinity by Steered Molecular Dynamics

artículo científico publicado en 2015

A structure-based model fails to probe the mechanical unfolding pathways of the titin I27 domain

artículo científico publicado en 2013

A topological order parameter for describing folding free energy landscapes of proteins

scientific article published on 01 November 2018

Aggregation rate of amyloid beta peptide is controlled by beta-content in monomeric state

scientific article published on 01 June 2019

Aging effect in ceramic superconductors

scientific article published on 01 February 2001

Alzheimer's Amyloid-β Sequesters Caspase-3 in Vitro via Its C-Terminal Tail.

artículo científico publicado en 2016

Amyloid oligomer structure characterization from simulations: a general method

artículo científico publicado en 2014

Amyloid peptide Aβ40 inhibits aggregation of Aβ42: evidence from molecular dynamics simulations.

artículo científico publicado en 2012

Amyloid β Protein and Alzheimer's Disease: When Computer Simulations Complement Experimental Studies

artículo científico publicado en 2015

Anti-arrhythmic Medication Propafenone a Potential Drug for Alzheimer's Disease Inhibiting Aggregation of Aβ: In Silico and in Vitro Studies.

artículo científico publicado en 2016

Aβ41 Aggregates More Like Aβ40 than Like Aβ42: In Silico and in Vitro Study.

artículo científico publicado en 2016

Bexarotene Does Not Clear Amyloid Beta Plaques but Delays Fibril Growth: Molecular Mechanisms.

artículo científico publicado en 2017

Bexarotene cannot reduce amyloid beta plaques through inhibition of production of amyloid beta peptides: in silico and in vitro study

scientific article published on 01 September 2018

Binding of fullerenes to amyloid beta fibrils: size matters

artículo científico publicado en 2014

Binding of glyco-acridine derivatives to lysozyme leads to inhibition of amyloid fibrillization

artículo científico publicado en 2013

Cocktail of REGN Antibodies Binds More Strongly to SARS-CoV-2 Than Its Components, but the Omicron Variant Reduces Its Neutralizing Ability

artículo científico publicado en 2022

Compound CID 9998128 Is a Potential Multitarget Drug for Alzheimer's Disease

artículo científico publicado en 2018

Computational Model to Unravel the Function of Amyloid-β Peptides in Contact with a Phospholipid Membrane

artículo científico publicado en 2020

Computational models explain how copper binding to amyloid-β peptide oligomers enhances oxidative pathways

scientific article published on 01 April 2019

Copper Binding Induces Polymorphism in Amyloid-β Peptide: Results of Computational Models

artículo científico publicado en 2018

Correction to Bexarotene Does Not Clear Amyloid Beta Plaques but Delays Fibril Growth: Molecular Mechanisms

artículo científico publicado en 2017

Curcumin binds to Aβ1-40 peptides and fibrils stronger than ibuprofen and naproxen

scientific article published on 17 August 2012

Dependence of protein mechanical unfolding pathways on pulling speeds.

artículo científico publicado en 2009

Determination of Multidirectional Pathways for Ligand Release from the Receptor: A New Approach Based on Differential Evolution

artículo científico publicado en 2022

Discovery of DNA dyes Hoechst 34580 and 33342 as good candidates for inhibiting amyloid beta formation: in silico and in vitro study.

artículo científico publicado en 2016

Dual binding in cohesin-dockerin complexes: the energy landscape and the role of short, terminal segments of the dockerin module.

artículo científico publicado en 2018

Dual effect of crowders on fibrillation kinetics of polypeptide chains revealed by lattice models.

artículo científico publicado en 2013

Effect of Taiwan mutation (D7H) on structures of amyloid-β peptides: replica exchange molecular dynamics study.

artículo científico publicado en 2014

Effect of finite size on cooperativity and rates of protein folding.

artículo científico publicado en 2006

Effect of shear force on the separation of double-stranded DNA

scientific article published on 23 September 2011

Effect of the English familial disease mutation (H6R) on the monomers and dimers of Aβ40 and Aβ42

artículo científico publicado en 2014

Effect of the Tottori familial disease mutation (D7N) on the monomers and dimers of Aβ40 and Aβ42.

artículo científico publicado en 2013

Effects of all-atom force fields on amyloid oligomerization: replica exchange molecular dynamics simulations of the Aβ(16-22) dimer and trimer

scientific article published on 12 April 2011

Effects of water models on binding affinity: evidence from all-atom simulation of binding of tamiflu to A/H5N1 neuraminidase

artículo científico publicado en 2014

Electrostatic Interactions Explain the Higher Binding Affinity of the CR3022 Antibody for SARS-CoV-2 than the 4A8 Antibody

artículo científico publicado en 2021

Electrostatic Interactions Govern Extreme Nascent Protein Ejection Times from Ribosomes and Can Delay Ribosome Recycling

scientific article published on 23 March 2020

Emergence of Barrel Motif in Amyloid-β Trimer: A Computational Study

artículo científico publicado en 2020

Erythromycin leads to differential protein expression through differences in electrostatic and dispersion interactions with nascent proteins.

artículo científico publicado en 2018

Estimation of the Binding Free Energy of AC1NX476 to HIV-1 Protease Wild Type and Mutations Using Free Energy Perturbation Method

artículo científico publicado en 2015

Factors Governing Fibrillogenesis of Polypeptide Chains Revealed by Lattice Models

artículo científico publicado en 2010

Finite size effects on thermal denaturation of globular proteins

Folding of the protein domain hbSBD

artículo científico publicado en 2005

Free energy landscape and folding mechanism of a β-hairpin in explicit water: A replica exchange molecular dynamics study

article

Frustration, scaling, and local gauge invariance

artículo científico publicado en 1992

Fullerenol C60(OH)16 prevents amyloid fibrillization of Aβ40-in vitro and in silico approach.

artículo científico publicado en 2016

Generalization of the elastic network model for the study of large conformational changes in biomolecules

artículo científico publicado en 2018

Heat-induced degradation of fibrils: Exponential vs logistic kinetics

scientific article published on 01 March 2020

Impact of Cu(II) Binding on Structures and Dynamics of Aβ42 Monomer and Dimer: Molecular Dynamics Study.

artículo científico publicado en 2016

Impact of Mutations at C-Terminus on Structures and Dynamics of Aβ40 and Aβ42: A Molecular Simulation Study.

artículo científico publicado en 2017

In Silico and in Vitro Study of Binding Affinity of Tripeptides to Amyloid β Fibrils: Implications for Alzheimer's Disease

artículo científico publicado en 2015

In silico and in vitro characterization of anti-amyloidogenic activity of vitamin K3 analogues for Alzheimer's disease.

artículo científico publicado en 2013

Inhibition of aggregation of amyloid peptides by beta-sheet breaker peptides and their binding affinity

artículo científico publicado en 2011

Interaction mechanism between the focused ultrasound and lipid membrane at the molecular level

artículo científico publicado en 2019

Kinetics and mechanical stability of the fibril state control fibril formation time of polypeptide chains: A computational study

artículo científico publicado en 2018

Ligand migration and steered molecular dynamics in drug discovery: Comment on "Ligand diffusion in proteins via enhanced sampling in molecular dynamics" by Jakub Rydzewski and Wieslaw Nowak

artículo científico publicado en 2017

Mechanical stability of proteins

artículo científico publicado en 2009

Mechanical unfolding of acylphosphatase studied by single-molecule force spectroscopy and MD simulations.

artículo científico publicado en 2010

Molecular Mechanism of the Cell Membrane Pore Formation Induced by Bubble Stable Cavitation

scientific article published on 24 December 2018

Molecular mechanism of ultrasound interaction with a blood brain barrier model

artículo científico publicado en 2020

Monomer adds to preformed structured oligomers of Abeta-peptides by a two-stage dock-lock mechanism.

artículo científico publicado en 2006

Monte Carlo studies of the ordering of ceramic superconductors: Chiral-glass, orbital-glass, and nonlinear susceptibilities

artículo científico publicado en 1996

Nanomechanical Stability of Aβ Tetramers and Fibril-like Structures: Molecular Dynamics Simulations

artículo científico publicado en 2021

New method for deciphering free energy landscape of three-state proteins

artículo científico publicado en 2008

Nonequilibrium atomistic molecular dynamics simulation of tubular nanomotor propelled by bubble propulsion

scientific article published on 01 July 2019

Oligomerization of Peptides LVEALYL and RGFFYT and Their Binding Affinity to Insulin

artículo científico publicado en 2013

Periodic force induced stabilization or destabilization of the denatured state of a protein

scientific article published on 01 September 2011

Picosecond dissociation of amyloid fibrils with infrared laser: A nonequilibrium simulation study.

artículo científico publicado en 2015

Picosecond infrared laser-induced all-atom nonequilibrium molecular dynamics simulation of dissociation of viruses

artículo científico publicado en 2016

Picosecond melting of peptide nanotubes using an infrared laser: a nonequilibrium simulation study.

artículo científico publicado en 2015

Preformed template fluctuations promote fibril formation: insights from lattice and all-atom models.

artículo científico publicado en 2015

Probing the Binding Affinity by Jarzynski's Nonequilibrium Binding Free Energy and Rupture Time

artículo científico publicado en 2018

Probing the mechanisms of fibril formation using lattice models

artículo científico publicado en 2008

Protein mechanical unfolding: Importance of non-native interactions

article

Protocol for fast screening of multi-target drug candidates: Application to Alzheimer's disease

artículo científico

Remdesivir Strongly Binds to Both RNA-Dependent RNA Polymerase and Main Protease of SARS-CoV-2: Evidence from Molecular Simulations

artículo científico publicado en 2020

Renormalization-group study of the coupled XY-Ising models

artículo científico publicado en 1994

Ribosome Elongation Kinetics of Consecutively Charged Residues Are Coupled to Electrostatic Force

artículo científico publicado en 2021

Role of loop entropy in the force induced melting of DNA hairpin

artículo científico publicado en 2011

Secondary structure, mechanical stability, and location of transition state of proteins

artículo científico publicado en 2007

Structure and Physicochemical Properties of the Aβ42 Tetramer: Multiscale Molecular Dynamics Simulations

artículo científico publicado en 2019

Study of Tamiflu sensitivity to variants of A/H5N1 virus using different force fields.

artículo científico publicado en 2011

Studying submicrosecond protein folding kinetics using a photolabile caging strategy and time-resolved photoacoustic calorimetry.

artículo científico publicado en 2010

Switch from thermal to force-driven pathways of protein refolding.

artículo científico publicado en 2017

The phase diagram for coexisting d-wave superconductivity and charge-density waves: cuprates and beyond

artículo científico publicado en 2011

Top leads for swine influenza A/H1N1 virus revealed by steered molecular dynamics approach.

artículo científico publicado en 2010

Towards a high-throughput modelling of copper reactivity induced by structural disorder in amyloid peptides.

artículo científico publicado en 2017

Universality and chaos in XY spin glasses

scientific article published on 01 March 1993

Lista de obras de

7-Methoxytacrine and 2-Aminobenzothiazole Heterodimers: Structure-Mechanism Relationship of Amyloid Inhibitors Based on Rational Design

A New Method for Navigating Optimal Direction for Pulling Ligand from Binding Pocket: Application to Ranking Binding Affinity by Steered Molecular Dynamics

A structure-based model fails to probe the mechanical unfolding pathways of the titin I27 domain

A topological order parameter for describing folding free energy landscapes of proteins

Aggregation rate of amyloid beta peptide is controlled by beta-content in monomeric state

Aging effect in ceramic superconductors

Alzheimer's Amyloid-β Sequesters Caspase-3 in Vitro via Its C-Terminal Tail.

Amyloid oligomer structure characterization from simulations: a general method

Amyloid peptide Aβ40 inhibits aggregation of Aβ42: evidence from molecular dynamics simulations.

Amyloid β Protein and Alzheimer's Disease: When Computer Simulations Complement Experimental Studies

Anti-arrhythmic Medication Propafenone a Potential Drug for Alzheimer's Disease Inhibiting Aggregation of Aβ: In Silico and in Vitro Studies.

Aβ41 Aggregates More Like Aβ40 than Like Aβ42: In Silico and in Vitro Study.

Bexarotene Does Not Clear Amyloid Beta Plaques but Delays Fibril Growth: Molecular Mechanisms.

Bexarotene cannot reduce amyloid beta plaques through inhibition of production of amyloid beta peptides: in silico and in vitro study

Binding of fullerenes to amyloid beta fibrils: size matters

Binding of glyco-acridine derivatives to lysozyme leads to inhibition of amyloid fibrillization

Cocktail of REGN Antibodies Binds More Strongly to SARS-CoV-2 Than Its Components, but the Omicron Variant Reduces Its Neutralizing Ability

Compound CID 9998128 Is a Potential Multitarget Drug for Alzheimer's Disease

Computational Model to Unravel the Function of Amyloid-β Peptides in Contact with a Phospholipid Membrane

Computational models explain how copper binding to amyloid-β peptide oligomers enhances oxidative pathways

Copper Binding Induces Polymorphism in Amyloid-β Peptide: Results of Computational Models

Correction to Bexarotene Does Not Clear Amyloid Beta Plaques but Delays Fibril Growth: Molecular Mechanisms

Curcumin binds to Aβ1-40 peptides and fibrils stronger than ibuprofen and naproxen

Dependence of protein mechanical unfolding pathways on pulling speeds.

Determination of Multidirectional Pathways for Ligand Release from the Receptor: A New Approach Based on Differential Evolution

Discovery of DNA dyes Hoechst 34580 and 33342 as good candidates for inhibiting amyloid beta formation: in silico and in vitro study.

Dual binding in cohesin-dockerin complexes: the energy landscape and the role of short, terminal segments of the dockerin module.

Dual effect of crowders on fibrillation kinetics of polypeptide chains revealed by lattice models.

Effect of Taiwan mutation (D7H) on structures of amyloid-β peptides: replica exchange molecular dynamics study.

Effect of finite size on cooperativity and rates of protein folding.

Effect of shear force on the separation of double-stranded DNA

Effect of the English familial disease mutation (H6R) on the monomers and dimers of Aβ40 and Aβ42

Effect of the Tottori familial disease mutation (D7N) on the monomers and dimers of Aβ40 and Aβ42.

Effects of all-atom force fields on amyloid oligomerization: replica exchange molecular dynamics simulations of the Aβ(16-22) dimer and trimer

Effects of water models on binding affinity: evidence from all-atom simulation of binding of tamiflu to A/H5N1 neuraminidase

Electrostatic Interactions Explain the Higher Binding Affinity of the CR3022 Antibody for SARS-CoV-2 than the 4A8 Antibody

Electrostatic Interactions Govern Extreme Nascent Protein Ejection Times from Ribosomes and Can Delay Ribosome Recycling

Emergence of Barrel Motif in Amyloid-β Trimer: A Computational Study

Erythromycin leads to differential protein expression through differences in electrostatic and dispersion interactions with nascent proteins.

Estimation of the Binding Free Energy of AC1NX476 to HIV-1 Protease Wild Type and Mutations Using Free Energy Perturbation Method

Factors Governing Fibrillogenesis of Polypeptide Chains Revealed by Lattice Models

Finite size effects on thermal denaturation of globular proteins

Folding of the protein domain hbSBD

Free energy landscape and folding mechanism of a β-hairpin in explicit water: A replica exchange molecular dynamics study

Frustration, scaling, and local gauge invariance

Fullerenol C60(OH)16 prevents amyloid fibrillization of Aβ40-in vitro and in silico approach.

Generalization of the elastic network model for the study of large conformational changes in biomolecules

Heat-induced degradation of fibrils: Exponential vs logistic kinetics

Impact of Cu(II) Binding on Structures and Dynamics of Aβ42 Monomer and Dimer: Molecular Dynamics Study.

Impact of Mutations at C-Terminus on Structures and Dynamics of Aβ40 and Aβ42: A Molecular Simulation Study.

In Silico and in Vitro Study of Binding Affinity of Tripeptides to Amyloid β Fibrils: Implications for Alzheimer's Disease

In silico and in vitro characterization of anti-amyloidogenic activity of vitamin K3 analogues for Alzheimer's disease.

Inhibition of aggregation of amyloid peptides by beta-sheet breaker peptides and their binding affinity

Interaction mechanism between the focused ultrasound and lipid membrane at the molecular level

Kinetics and mechanical stability of the fibril state control fibril formation time of polypeptide chains: A computational study

Ligand migration and steered molecular dynamics in drug discovery: Comment on "Ligand diffusion in proteins via enhanced sampling in molecular dynamics" by Jakub Rydzewski and Wieslaw Nowak

Mechanical stability of proteins

Mechanical unfolding of acylphosphatase studied by single-molecule force spectroscopy and MD simulations.

Molecular Mechanism of the Cell Membrane Pore Formation Induced by Bubble Stable Cavitation

Molecular mechanism of ultrasound interaction with a blood brain barrier model

Monomer adds to preformed structured oligomers of Abeta-peptides by a two-stage dock-lock mechanism.

Monte Carlo studies of the ordering of ceramic superconductors: Chiral-glass, orbital-glass, and nonlinear susceptibilities

Nanomechanical Stability of Aβ Tetramers and Fibril-like Structures: Molecular Dynamics Simulations

New method for deciphering free energy landscape of three-state proteins

Nonequilibrium atomistic molecular dynamics simulation of tubular nanomotor propelled by bubble propulsion

Oligomerization of Peptides LVEALYL and RGFFYT and Their Binding Affinity to Insulin

Periodic force induced stabilization or destabilization of the denatured state of a protein

Picosecond dissociation of amyloid fibrils with infrared laser: A nonequilibrium simulation study.

Picosecond infrared laser-induced all-atom nonequilibrium molecular dynamics simulation of dissociation of viruses

Picosecond melting of peptide nanotubes using an infrared laser: a nonequilibrium simulation study.

Preformed template fluctuations promote fibril formation: insights from lattice and all-atom models.

Probing the Binding Affinity by Jarzynski's Nonequilibrium Binding Free Energy and Rupture Time

Probing the mechanisms of fibril formation using lattice models

Protein mechanical unfolding: Importance of non-native interactions

Protocol for fast screening of multi-target drug candidates: Application to Alzheimer's disease

Remdesivir Strongly Binds to Both RNA-Dependent RNA Polymerase and Main Protease of SARS-CoV-2: Evidence from Molecular Simulations

Renormalization-group study of the coupled XY-Ising models

Ribosome Elongation Kinetics of Consecutively Charged Residues Are Coupled to Electrostatic Force

Role of loop entropy in the force induced melting of DNA hairpin