Lista de obras -

A molecular switch in amyloid assembly: Met35 and amyloid beta-protein oligomerization

artículo científico publicado en 2003

Addressing the Excessive Aggregation of Membrane Proteins in the MARTINI Model

artículo científico publicado en 2021

Aerosol-OT Surfactant Forms Stable Reverse Micelles in Apolar Solvent in the Absence of Water

scientific article published on 06 March 2019

Aqueous urea solution destabilizes Abeta(16-22) oligomers

scholarly article

Bicelles Rich in both Sphingolipids and Cholesterol and Their Use in Studies of Membrane Proteins

artículo científico publicado en 2020

Cellular prion protein targets amyloid-β fibril ends via its C-terminal domain to prevent elongation

artículo científico publicado en 2017

Characterization of dynamics and mechanism in the self-assembly of AOT reverse micelles

article

Characterizing the structural ensemble of γ-secretase using a multiscale molecular dynamics approach

artículo científico publicado en 2017

Charge states rather than propensity for beta-structure determine enhanced fibrillogenesis in wild-type Alzheimer's beta-amyloid peptide compared to E22Q Dutch mutant

artículo científico publicado en 2002

Coarse-Grained Model of Coil-to-Helix Kinetics Demonstrates the Importance of Multiple Nucleation Sites in Helix Folding

artículo científico publicado en 2006

Combined Molecular Dynamics Simulations and Experimental Studies of the Structure and Dynamics of Poly-Amido-Saccharides

artículo científico publicado en 2016

Communication: Iteration-free, weighted histogram analysis method in terms of intensive variables ⬇️

artículo científico publicado el 14 de agosto de 2011

Critical size dependence of domain formation observed in coarse-grained simulations of bilayers composed of ternary lipid mixtures.

artículo científico publicado en 2017

Design, synthesis, and biomedical applications of synthetic sulphated polysaccharides

artículo científico publicado en 2019

Differences in the free energies between the excited states of Aβ40 and Aβ42 monomers encode their aggregation propensities

scientific article published on 30 July 2020

Direct Observation of Cholesterol Dimers and Tetramers in Lipid Bilayers

artículo científico publicado en 2021

Direct evidence for mode-specific vibrational energy relaxation from quantum time-dependent perturbation theory. I. Five-coordinate ferrous iron porphyrin model

artículo científico publicado en 2009

Direct evidence for mode-specific vibrational energy relaxation from quantum time-dependent perturbation theory. II. The nu(4) and nu(7) modes of iron-protoporphyrin IX and iron porphine

artículo científico publicado en 2009

Direct evidence for mode-specific vibrational energy relaxation from quantum time-dependent perturbation theory. III. The nu(4) and nu(7) modes of nonplanar nickel porphyrin models.

artículo científico publicado en 2009

Diversity of solvent dependent energy transfer pathways in heme proteins

artículo científico publicado en 2009

Dry amyloid fibril assembly in a yeast prion peptide is mediated by long-lived structures containing water wires ⬇️

artículo científico publicado el 22 de noviembre de 2010

Dynamics of Asp23-Lys28 salt-bridge formation in Abeta10-35 monomers

article

Dynamics of Methionine Ligand Rebinding in Cytochrome c ⬇️

artículo científico publicado el 6 de abril de 2012

Dynamics of locking of peptides onto growing amyloid fibrils

scholarly article

Effects of Membrane Heterogeneity and Aggregation on the Lateral Migration and Colocalization of Proteins

scholarly article

Efficient calculation of the free energy for protein partitioning using restraining potentials

artículo científico publicado en 2022

Efforts toward developing direct probes of protein dynamics

artículo científico publicado en 2006

Empirical maps for the calculation of amide I vibrational spectra of proteins from classical molecular dynamics simulations

artículo científico publicado en 2014

Enhanced sampling method in molecular simulations using genetic algorithm for biomolecular systems

artículo científico publicado en 2018

Entropic stabilization of proteins by TMAO

artículo científico publicado en 2011

Exploring the Solid–Liquid Phase Change of an Adapted Dzugutov Model Using Generalized Replica Exchange Method ⬇️

artículo científico publicado el 10 de abril de 2012

Exploring the Structure and Stability of Cholesterol Dimer Formation in Multicomponent Lipid Bilayers

scientific article published on 30 July 2019

Exploring the impact of proteins on the line tension of a phase-separating ternary lipid mixture

scientific article published on 01 May 2019

Exploring the role of hydration and confinement in the aggregation of amyloidogenic peptides Aβ(16-22) and Sup35(7-13) in AOT reverse micelles

artículo científico publicado en 2014

Exploring the structure and stability of cholesterol dimer formation in multicomponent lipid bilayers

artículo científico publicado en 2016

Extension of a protein docking algorithm to membranes and applications to amyloid precursor protein dimerization.

artículo científico publicado en 2015

Freezing Transitions of Nanoconfined Coarse-Grained Water Show Subtle Dependence on Confining Environment

artículo científico publicado en 2016

Generalized replica exchange method

artículo científico publicado en 2010

Generalized simulated tempering for exploring strong phase transitions ⬇️

artículo científico publicado el 21 de octubre de 2010

Gravitational smoothing as a global optimization strategy

artículo científico publicado en 2002

Impact of Cholesterol Concentration and Lipid Phase on Structure and Fluctuation of Amyloid Precursor Protein

artículo científico publicado en 2020

Impact of membrane lipid composition on the structure and stability of the transmembrane domain of amyloid precursor protein.

artículo científico publicado en 2016

Influence of Nanoparticle Size and Shape on Oligomer Formation of an Amyloidogenic Peptide ⬇️

artículo científico publicado el 19 de mayo de 2011

Influence of membrane lipid composition on the structure and activity of γ-secretase

article

Influence of preformed Asp23-Lys28 salt bridge on the conformational fluctuations of monomers and dimers of Abeta peptides with implications for rates of fibril formation

artículo científico publicado en 2009

Interfacial hydration determines orientational and functional dimorphism of sterol-derived Raman tags in lipid-coated nanoparticles

artículo científico publicado en 2021

Investigating the solid-liquid phase transition of water nanofilms using the generalized replica exchange method

artículo científico publicado en 2014

JCP Emerging Investigator Special Collection 2019

scientific article published on 01 September 2020

Limit of metastability for liquid and vapor phases of water

artículo científico publicado en 2014

Long time dynamic simulations: exploring the folding pathways of an Alzheimer's amyloid Abeta-peptide

artículo científico publicado en 2002

Mean First-Passage Time Calculations for the Coil-to-Helix Transition: The Active Helix Ising Model†

article

Membrane-Protein Interactions Are Key to Understanding Amyloid Formation

scientific article published on 01 February 2014

Membrane-wrapped nanoparticles probe divergent roles of GM3 and phosphatidylserine in lipid-mediated viral entry pathways

article published in the Proceedings of the National Academy of Sciences of the United States of America

Mode-specific vibrational energy relaxation of amide I' and II' modes in N-methylacetamide/water clusters: intra- and intermolecular energy transfer mechanisms

artículo científico publicado en 2009

Molecular Insights into Human Hereditary Apolipoprotein A-I Amyloidosis Caused by the Glu34Lys Mutation

scientific article published on 19 September 2018

Molecular dynamics study on the solvent dependent heme cooling following ligand photolysis in carbonmonoxy myoglobin

artículo científico publicado en 2007

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

artículo científico publicado en 2006

Monte Carlo simulations of polyalanine using a reduced model and statistics-based interaction potentials

artículo científico publicado en 2005

On Computing Equilibrium Binding Constants for Protein–Protein Association in Membranes

artículo científico publicado en 2022

On the use of mass scaling for stable and efficient simulated tempering with molecular dynamics

artículo científico publicado en 2016

Optimal replica exchange method combined with Tsallis weight sampling

artículo científico publicado en 2009

Order parameter free enhanced sampling of the vapor-liquid transition using the generalized replica exchange method ⬇️

artículo científico publicado el 14 de marzo de 2013

Orientational potentials extracted from protein structures improve native fold recognition

artículo científico publicado en 2004

Principles governing oligomer formation in amyloidogenic peptides

artículo científico publicado en 2010

Probing the initial stage of aggregation of the Abeta(10-35)-protein: assessing the propensity for peptide dimerization

artículo científico publicado en 2004

Probing the structure and dynamics of confined water in AOT reverse micelles

artículo científico publicado en 2013

Propensity to form amyloid fibrils is encoded as excitations in the free energy landscape of monomeric proteins ⬇️

artículo científico publicado en 2014

Protein folding in a reverse micelle environment: The role of confinement and dehydration ⬇️

artículo científico publicado el 7 de febrero de 2011

Publisher's Note: “Protein folding in a reverse micelle environment: The role of confinement and dehydration” [J. Chem. Phys. 134, 055107 (2011)]

artículo científico publicado en 2011

Publisher’s Note: “Generalized simulated tempering for exploring strong phase transitions” [J. Chem. Phys. 133, 154101 (2010)].

artículo científico publicado en 2010

Regimes of Complex Lipid Bilayer Phases Induced by Cholesterol Concentration in MD Simulation

artículo científico publicado en 2018

Relationship between protein folding thermodynamics and the energy landscape

artículo científico publicado en 2009

Replica Exchange Statistical Temperature Molecular Dynamics Algorithm ⬇️

artículo científico publicado el 15 de mayo de 2012

Replica exchange statistical temperature Monte Carlo

scientific article published on March 2009

Resilience of the iron environment in heme proteins.

artículo científico publicado en 2008

Role of Charge and Solvation in the Structure and Dynamics of Alanine-Rich Peptide AKA2 in AOT Reverse Micelles

artículo científico publicado en 2014

Role of water in protein aggregation and amyloid polymorphism

artículo científico publicado en 2011

Sequence Effects on Size, Shape, and Structural Heterogeneity in Intrinsically Disordered Proteins

scientific article published on 15 April 2019

Sequence and crowding effects in the aggregation of a 10-residue fragment derived from islet amyloid polypeptide

artículo científico publicado en 2009

Spatio-temporal hierarchy in the dynamics of a minimalist protein model

artículo científico publicado en 2013

Specific Binding of Cholesterol to C99 Domain of Amyloid Precursor Protein Depends Critically on Charge State of Protein.

artículo científico publicado en 2016

Statistical temperature molecular dynamics: application to coarse-grained beta-barrel-forming protein models

artículo científico publicado en 2007

Statistical-temperature Monte Carlo and molecular dynamics algorithms

artículo científico publicado en 2006

Structural Basis for Lipid Binding and Function by an Evolutionarily Conserved Protein, Serum Amyloid A

scientific article published on 06 February 2020

Structural and dynamical analysis of the hydration of the Alzheimer's beta-amyloid peptide

artículo científico publicado en 2003

Structural heterogeneity in transmembrane amyloid precursor protein homodimer is a consequence of environmental selection

artículo científico publicado en 2014

Structure of APP-C991-99 and implications for role of extra-membrane domains in function and oligomerization.

artículo científico publicado en 2018

Structure of APP-C991-99and Implications for Role of Extra-Membrane Domains in Function and Oligomerization

Structure optimization and folding mechanisms of off-lattice protein models using statistical temperature molecular dynamics simulation: Statistical temperature annealing

artículo científico publicado en 2007

Structures and free-energy landscapes of the wild type and mutants of the Abeta(21-30) peptide are determined by an interplay between intrapeptide electrostatic and hydrophobic interactions

artículo científico publicado en 2008

Structures of beta-amyloid peptide 1-40, 1-42, and 1-55-the 672-726 fragment of APP-in a membrane environment with implications for interactions with gamma-secretase

scientific article published on December 2009

Thermodynamic perspective on the dock-lock growth mechanism of amyloid fibrils.

artículo científico publicado en 2009

Time-dependent perturbation theory for vibrational energy relaxation and dephasing in peptides and proteins

artículo científico publicado en 2006

Toward a Molecular Theory of Early and Late Events in Monomer to Amyloid Fibril Formation ⬇️

artículo científico publicado el 1 de enero de 2011

Transmembrane fragment structures of amyloid precursor protein depend on membrane surface curvature.

artículo científico publicado en 2014

Transmembrane structures of amyloid precursor protein dimer predicted by replica-exchange molecular dynamics simulations

artículo científico publicado en 2009

Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction

artículo científico publicado en 2020

Vibrational energy relaxation in proteins

artículo científico publicado en 2005

Vibrational energy relaxation of isotopically labeled amide I modes in cytochrome c: theoretical investigation of vibrational energy relaxation rates and pathways

scientific article published on 22 September 2007

Vibrational frequency shifts and relaxation rates for a selected vibrational mode in cytochrome C.

artículo científico publicado en 2003

“Strange Kinetics” in the Temperature Dependence of Methionine Ligand Rebinding Dynamics in Cytochrome c ⬇️

artículo científico publicado el 6 de junio de 2013

Lista de obras de

A molecular switch in amyloid assembly: Met35 and amyloid beta-protein oligomerization

Addressing the Excessive Aggregation of Membrane Proteins in the MARTINI Model

Aerosol-OT Surfactant Forms Stable Reverse Micelles in Apolar Solvent in the Absence of Water

Aqueous urea solution destabilizes Abeta(16-22) oligomers

Bicelles Rich in both Sphingolipids and Cholesterol and Their Use in Studies of Membrane Proteins

Cellular prion protein targets amyloid-β fibril ends via its C-terminal domain to prevent elongation

Characterization of dynamics and mechanism in the self-assembly of AOT reverse micelles

Characterizing the structural ensemble of γ-secretase using a multiscale molecular dynamics approach

Charge states rather than propensity for beta-structure determine enhanced fibrillogenesis in wild-type Alzheimer's beta-amyloid peptide compared to E22Q Dutch mutant

Coarse-Grained Model of Coil-to-Helix Kinetics Demonstrates the Importance of Multiple Nucleation Sites in Helix Folding

Combined Molecular Dynamics Simulations and Experimental Studies of the Structure and Dynamics of Poly-Amido-Saccharides

Communication: Iteration-free, weighted histogram analysis method in terms of intensive variables ⬇️

Critical size dependence of domain formation observed in coarse-grained simulations of bilayers composed of ternary lipid mixtures.

Design, synthesis, and biomedical applications of synthetic sulphated polysaccharides

Differences in the free energies between the excited states of Aβ40 and Aβ42 monomers encode their aggregation propensities

Direct Observation of Cholesterol Dimers and Tetramers in Lipid Bilayers

Direct evidence for mode-specific vibrational energy relaxation from quantum time-dependent perturbation theory. I. Five-coordinate ferrous iron porphyrin model

Direct evidence for mode-specific vibrational energy relaxation from quantum time-dependent perturbation theory. II. The nu(4) and nu(7) modes of iron-protoporphyrin IX and iron porphine

Direct evidence for mode-specific vibrational energy relaxation from quantum time-dependent perturbation theory. III. The nu(4) and nu(7) modes of nonplanar nickel porphyrin models.

Diversity of solvent dependent energy transfer pathways in heme proteins

Dry amyloid fibril assembly in a yeast prion peptide is mediated by long-lived structures containing water wires ⬇️

Dynamics of Asp23-Lys28 salt-bridge formation in Abeta10-35 monomers

Dynamics of Methionine Ligand Rebinding in Cytochrome c ⬇️

Dynamics of locking of peptides onto growing amyloid fibrils

Effects of Membrane Heterogeneity and Aggregation on the Lateral Migration and Colocalization of Proteins

Efficient calculation of the free energy for protein partitioning using restraining potentials

Efforts toward developing direct probes of protein dynamics

Empirical maps for the calculation of amide I vibrational spectra of proteins from classical molecular dynamics simulations

Enhanced sampling method in molecular simulations using genetic algorithm for biomolecular systems

Entropic stabilization of proteins by TMAO

Exploring the Solid–Liquid Phase Change of an Adapted Dzugutov Model Using Generalized Replica Exchange Method ⬇️

Exploring the Structure and Stability of Cholesterol Dimer Formation in Multicomponent Lipid Bilayers

Exploring the impact of proteins on the line tension of a phase-separating ternary lipid mixture

Exploring the role of hydration and confinement in the aggregation of amyloidogenic peptides Aβ(16-22) and Sup35(7-13) in AOT reverse micelles

Exploring the structure and stability of cholesterol dimer formation in multicomponent lipid bilayers

Extension of a protein docking algorithm to membranes and applications to amyloid precursor protein dimerization.

Freezing Transitions of Nanoconfined Coarse-Grained Water Show Subtle Dependence on Confining Environment

Generalized replica exchange method

Generalized simulated tempering for exploring strong phase transitions ⬇️

Gravitational smoothing as a global optimization strategy

Impact of Cholesterol Concentration and Lipid Phase on Structure and Fluctuation of Amyloid Precursor Protein

Impact of membrane lipid composition on the structure and stability of the transmembrane domain of amyloid precursor protein.

Influence of Nanoparticle Size and Shape on Oligomer Formation of an Amyloidogenic Peptide ⬇️

Influence of membrane lipid composition on the structure and activity of γ-secretase

Influence of preformed Asp23-Lys28 salt bridge on the conformational fluctuations of monomers and dimers of Abeta peptides with implications for rates of fibril formation

Interfacial hydration determines orientational and functional dimorphism of sterol-derived Raman tags in lipid-coated nanoparticles

Investigating the solid-liquid phase transition of water nanofilms using the generalized replica exchange method

JCP Emerging Investigator Special Collection 2019

Limit of metastability for liquid and vapor phases of water

Long time dynamic simulations: exploring the folding pathways of an Alzheimer's amyloid Abeta-peptide

Mean First-Passage Time Calculations for the Coil-to-Helix Transition: The Active Helix Ising Model†

Membrane-Protein Interactions Are Key to Understanding Amyloid Formation

Membrane-wrapped nanoparticles probe divergent roles of GM3 and phosphatidylserine in lipid-mediated viral entry pathways

Mode-specific vibrational energy relaxation of amide I' and II' modes in N-methylacetamide/water clusters: intra- and intermolecular energy transfer mechanisms

Molecular Insights into Human Hereditary Apolipoprotein A-I Amyloidosis Caused by the Glu34Lys Mutation

Molecular dynamics study on the solvent dependent heme cooling following ligand photolysis in carbonmonoxy myoglobin

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

Monte Carlo simulations of polyalanine using a reduced model and statistics-based interaction potentials

On Computing Equilibrium Binding Constants for Protein–Protein Association in Membranes

On the use of mass scaling for stable and efficient simulated tempering with molecular dynamics

Optimal replica exchange method combined with Tsallis weight sampling

Order parameter free enhanced sampling of the vapor-liquid transition using the generalized replica exchange method ⬇️

Orientational potentials extracted from protein structures improve native fold recognition

Principles governing oligomer formation in amyloidogenic peptides

Probing the initial stage of aggregation of the Abeta(10-35)-protein: assessing the propensity for peptide dimerization

Probing the structure and dynamics of confined water in AOT reverse micelles

Propensity to form amyloid fibrils is encoded as excitations in the free energy landscape of monomeric proteins ⬇️

Protein folding in a reverse micelle environment: The role of confinement and dehydration ⬇️

Publisher's Note: “Protein folding in a reverse micelle environment: The role of confinement and dehydration” [J. Chem. Phys. 134, 055107 (2011)]

Publisher’s Note: “Generalized simulated tempering for exploring strong phase transitions” [J. Chem. Phys. 133, 154101 (2010)].

Regimes of Complex Lipid Bilayer Phases Induced by Cholesterol Concentration in MD Simulation

Relationship between protein folding thermodynamics and the energy landscape

Replica Exchange Statistical Temperature Molecular Dynamics Algorithm ⬇️

Replica exchange statistical temperature Monte Carlo

Resilience of the iron environment in heme proteins.

Role of Charge and Solvation in the Structure and Dynamics of Alanine-Rich Peptide AKA2 in AOT Reverse Micelles

Role of water in protein aggregation and amyloid polymorphism

Sequence Effects on Size, Shape, and Structural Heterogeneity in Intrinsically Disordered Proteins

Sequence and crowding effects in the aggregation of a 10-residue fragment derived from islet amyloid polypeptide