Lista de obras -

"Martinizing" the Variational Implicit Solvent Method (VISM): Solvation Free Energy for Coarse-Grained Proteins

artículo científico

A temperature-dependent implicit-solvent model of polyethylene glycol in aqueous solution

artículo científico publicado en 2017

Adsorption of proteins to functional polymeric nanoparticles

Affinity, kinetics, and pathways of anisotropic ligands binding to hydrophobic model pockets

scientific article published on 01 September 2018

An instant multi-responsive porous polymer actuator driven by solvent molecule sorption.

artículo científico publicado en 2014

Angle-resolved effective potentials for disk-shaped molecules ⬇️

artículo científico publicado en 2014

Application of the level-set method to the implicit solvation of nonpolar molecules

artículo científico publicado en 2007

Aqueous Nanoclusters Govern Ion Partitioning in Dense Polymer Membranes

scientific article published on 01 October 2019

Beyond the Hofmeister Series: Ion-Specific Effects on Proteins and Their Biological Functions

artículo científico publicado en 2017

Catalysis by Metallic Nanoparticles in Solution: Thermosensitive Microgels as Nanoreactors

scientific article published in 2018

Catalysis by metallic nanoparticles in aqueous solution: model reactions

artículo científico

Catalyzed Bimolecular Reactions in Responsive Nanoreactors

artículo científico publicado en 2017

Characterization of step-edge barrier crossing of para-sexiphenyl on the ZnO (101[combining macron]0) surface

artículo científico publicado en 2016

Charge and hydration structure of dendritic polyelectrolytes: molecular simulations of polyglycerol sulphate.

artículo científico publicado en 2018

Charged Dendrimers Revisited: Effective Charge and Surface Potential of Dendritic Polyglycerol Sulfate

artículo científico publicado en 2017

Charged patchy particle models in explicit salt: Ion distributions, electrostatic potentials, and effective interactions

scientific article published on 01 August 2015

Chasing Aqueous Biphasic Systems from Simple Salts by Exploring the LiTFSI/LiCl/HO Phase Diagram

artículo científico publicado en 2019

Chasing Aqueous Biphasic Systems from simple salts by exploring the LiTFSI/LiCl/H2O phase diagram

Coarse-grained electrostatic interactions of coronene: Towards the crystalline phase ⬇️

artículo científico publicado en 2015

Colloidal Plastic Crystals in a Shear Field.

artículo científico publicado en 2015

Communication: Resonance reaction in diffusion-influenced bimolecular reactions. ⬇️

artículo científico publicado en 2016

Competitive protein adsorption to soft polymeric layers: binary mixtures and comparison to theory

artículo científico publicado en 2015

Competitive sorption of monovalent and divalent ions by highly charged globular macromolecules

artículo científico publicado en 2020

Computing accurate potentials of mean force in electrolyte solutions with the generalized gradient-augmented harmonic Fourier beads method.

artículo científico publicado en 2008

Confined Water Determines Transport Properties of Guest Molecules in Narrow Pores

artículo científico publicado en 2016

Controlling the Microstructure and Phase Behavior of Confined Soft Colloids by Active Interaction Switching

artículo científico publicado en 2020

Correlation Length in Concentrated Electrolytes: Insights from All-Atom Molecular Dynamics Simulations

artículo científico publicado en 2020

Correlation Length in Concentrated Electrolytes: Insights from All-Atom Molecular Dynamics Simulations

Cosolute Partitioning in Polymer Networks: Effects of Flexibility and Volume Transitions

Counterion-Release Entropy Governs the Inhibition of Serum Proteins by Polyelectrolyte Drugs

artículo científico publicado en 2017

Coupling the Level-Set Method with Molecular Mechanics for Variational Implicit Solvation of Nonpolar Molecules

artículo científico publicado en 2009

Cross-linker effect on solute adsorption in swollen thermoresponsive polymer networks

artículo científico publicado en 2019

Curvature dependence of hydrophobic hydration dynamics ⬇️

scientific article published on 05 May 2015

Determining the specificity of monoclonal antibody HPT-101 to tau-peptides with optical tweezers

Drastic Swelling of Lipid Oligobilayers by Polyelectrolytes: A Potential Molecular Model for the Internal Structure of Lubricating Films in Mammalian Joints.

artículo científico publicado en 2017

Dynamic density functional theory of protein adsorption on polymer-coated nanoparticles

artículo científico publicado en 2014

Effects of Hofmeister ions on the α-helical structure of proteins.

artículo científico publicado en 2012

Effects of oxidative adsorbates and cluster formation on the electronic structure of nanodiamonds

artículo científico publicado en 2022

Electrolytes in a nanometer slab-confinement: Ion-specific structure and solvation forces ⬇️

artículo científico publicado el 28 de octubre de 2010

Electrostatic free energy and its variations in implicit solvent models

artículo científico publicado en 2008

Electrostatics control actin filament nucleation and elongation kinetics.

artículo científico publicado en 2013

Evaluation of Hydration Free Energy by Level-Set Variational Implicit-Solvent Model with Coulomb-Field Approximation

artículo científico publicado en 2013

Explicit and implicit modeling of nanobubbles in hydrophobic confinement

scientific article published on 01 March 2010

Fine-Tuning the Structure of Stimuli-Responsive Polymer Films by Hydrostatic Pressure and Temperature

Functional importance of short-range binding and long-range solvent interactions in helical antifreeze peptides

artículo científico publicado en 2012

Guanidinium can both Cause and Prevent the Hydrophobic Collapse of Biomacromolecules

artículo científico publicado en 2017

Heterogeneous Hydration of p53/MDM2 Complex

artículo científico publicado en 2014

How the Shape and Chemistry of Molecular Penetrants Control Responsive Hydrogel Permeability

artículo científico publicado en 2020

Interaction of Charged Patchy Protein Models with Like-Charged Polyelectrolyte Brushes. ⬇️

artículo científico publicado en 2016

Interaction of Proteins with Polyelectrolytes: Comparison of Theory to Experiment

scientific article published on 24 August 2018

Interaction of human serum albumin with dendritic polyglycerol sulfate: Rationalizing the thermodynamics of binding

artículo científico publicado en 2018

Interaction of human serum albumin with short polyelectrolytes: a study by calorimetry and computer simulations ⬇️

artículo científico publicado en 2015

Interface dynamics of microscopic cavities in water

artículo científico publicado en 2007

Interfaces and hydrophobic interactions in receptor-ligand systems: A level-set variational implicit solvent approach

artículo científico publicado en 2009

Ion Specificity in α-Helical Folding Kinetics ⬇️

artículo científico publicado el 4 de noviembre de 2010

Ion specificity at the peptide bond: molecular dynamics simulations of N-methylacetamide in aqueous salt solutions

artículo científico publicado en 2010

Ion-Specific Adsorption on Bare Gold (Au) Nanoparticles in Aqueous Solutions: Double-Layer Structure and Surface Potentials

artículo científico publicado en 2020

Ion-specific excluded-volume correlations and solvation forces

artículo científico publicado en 2010

Ion-specific thermodynamics of multicomponent electrolytes: a hybrid HNC/MD approach

artículo científico publicado en 2009

Ionic force field optimization based on single-ion and ion-pair solvation properties.

artículo científico publicado en 2010

Ionic structure around polarizable metal nanoparticles in aqueous electrolytes.

artículo científico publicado en 2018

LS-VISM: A software package for analysis of biomolecular solvation

artículo científico

Level-Set Variational Implicit-Solvent Modeling of Biomolecules with the Coulomb-Field Approximation

artículo científico publicado en 2011

Like-charged protein-polyelectrolyte complexation driven by charge patches.

artículo científico publicado en 2015

Molecular insights into the ion-specific kinetics of anionic peptides

artículo científico publicado en 2010

NaCl crystallization in apolar nanometer-sized confinement studied by atomistic simulations

artículo científico publicado en 2013

Nonequilibrium Uptake Kinetics of Molecular Cargo into Hollow Hydrogels Tuned by Electrosteric Interactions

artículo científico publicado en 2019

Nonequilibrium pattern formation in strongly interacting driven colloids

scientific article published on 01 January 2003

Nonequilibrium sedimentation of colloids on the particle scale.

artículo científico publicado en 2007

Nonequilibrium structure of colloidal dumbbells under oscillatory shear. ⬇️

artículo científico publicado en 2015

Peptide chain dynamics in light and heavy water: zooming in on internal friction

artículo científico publicado en 2012

Potential of mean force and transient states in polyelectrolyte pair complexation.

artículo científico publicado en 2016

Principles for Tuning Hydrophobic Ligand-Receptor Binding Kinetics.

artículo científico publicado en 2017

Product interactions and feedback in diffusion-controlled reactions.

artículo científico publicado en 2018

Protein binding to soft polymeric layers: a quantitative study by fluorescence spectroscopy

Protein interactions with polymer coatings and biomaterials

artículo científico publicado en 2014

Protein sorption to charged microgels: characterizing binding isotherms and driving forces

artículo científico publicado en 2012

Quantifying entropic barriers in single-molecule surface diffusion

artículo científico publicado en 2020

Rationalizing Polymer Swelling and Collapse under Attractive Cosolvent Conditions

Reaction rate of a composite core-shell nanoreactor with multiple nanocatalysts. ⬇️

artículo científico publicado en 2016

Salt-specific stability and denaturation of a short salt-bridge-forming alpha-helix

artículo científico publicado en 2008

Salt-specific stability of short and charged alanine-based alpha-helices

artículo científico publicado en 2009

Selective Molecular Transport in Thermoresponsive Polymer Membranes: Role of Nanoscale Hydration and Fluctuations

Selective solute adsorption and partitioning around single PNIPAM chains ⬇️

artículo científico publicado en 2017

Sensing Solvents with Ultrasensitive Porous Poly(ionic liquid) Actuators

artículo científico publicado en 2015

Sequence-specific size, structure, and stability of tight protein knots

artículo científico publicado en 2009

Solvent Fluctuations Induce Non-Markovian Kinetics in Hydrophobic Pocket-Ligand Binding

artículo científico publicado en 2016

Solvent fluctuations in hydrophobic cavity-ligand binding kinetics

artículo científico publicado en 2013

Sorption and Spatial Distribution of Protein Globules in Charged Hydrogel Particles. ⬇️

artículo científico publicado en 2017

Stochastic level-set variational implicit-solvent approach to solute-solvent interfacial fluctuations

artículo científico publicado en 2016

Structure and position-dependent properties of inhomogeneous suspensions of responsive colloids

artículo científico publicado en 2020

Structure-thermodynamics relation of electrolyte solutions

scientific article published on 01 April 2009

Swelling of ionic microgel particles in the presence of excluded-volume interactions: a density functional approach.

artículo científico publicado en 2016

Synthesis and characterization of monodisperse thermosensitive dumbbell-shaped microgels.

artículo científico publicado en 2012

Tailoring the Variational Implicit Solvent Method for New Challenges: Biomolecular Recognition and Assembly

artículo científico publicado en 2018

Theory of Solvation-Controlled Reactions in Stimuli-Responsive Nanoreactors ⬇️

Thermal compaction of disordered and elastin-like polypeptides: a temperature-dependent, sequence-specific coarse-grained simulation model

artículo científico publicado en 2020

Thermodynamic Description of the LCST of Charged Thermoresponsive Copolymers

Thermodynamic description of Hofmeister effects on the LCST of thermosensitive polymers

artículo científico publicado en 2014

Thermodynamics of the Binding of Lysozyme to a Dendritic Polyelectrolyte: Electrostatics Versus Hydration

artículo científico publicado en 2018

Thermosensitive Au-PNIPA Yolk-Shell Nanoparticles with Tunable Selectivity for Catalysis

scholarly article by Shuang Wu et al published 23 January 2012 in Angewandte Chemie International Edition

Thermosensitive Cu2O–PNIPAM core–shell nanoreactors with tunable photocatalytic activity

scholarly article by He Jia et al published 2016 in Journal of Materials Chemistry A

Tightening and Untying the Knot in Human Carbonic Anhydrase III.

artículo científico publicado en 2013

Tightening the knot in phytochrome by single-molecule atomic force microscopy

artículo científico publicado en 2009

Transfer Free Energies and Partitioning of Small Molecules in Collapsed PNIPAM Polymers

scientific article published on 09 January 2019

Tuning the Collapse Transition of Weakly Charged Polymers by Ion-Specific Screening and Adsorption

Tuning the Permeability of Dense Membranes by Shaping Nanoscale Potentials

artículo científico publicado en 2019

Tuning the collapse transition of weakly charged polymers by ion-specific screening and adsorption

artículo científico publicado en 2018

Tuning the critical solution temperature of polymers by copolymerization. ⬇️

artículo científico publicado en 2015

Tuning the selective permeability of polydisperse polymer networks

scientific article published on 01 September 2020

Variational Implicit Solvation with Poisson-Boltzmann Theory

scientific article published on 21 February 2014

Variational Implicit-Solvent Modeling of Host-Guest Binding: A Case Study on Cucurbit[7]uril|

artículo científico publicado en 2013

Variational implicit-solvent predictions of the dry-wet transition pathways for ligand-receptor binding and unbinding kinetics

artículo científico publicado en 2019

Lista de obras de

"Martinizing" the Variational Implicit Solvent Method (VISM): Solvation Free Energy for Coarse-Grained Proteins

A temperature-dependent implicit-solvent model of polyethylene glycol in aqueous solution

Adsorption of proteins to functional polymeric nanoparticles

Affinity, kinetics, and pathways of anisotropic ligands binding to hydrophobic model pockets

An instant multi-responsive porous polymer actuator driven by solvent molecule sorption.

Angle-resolved effective potentials for disk-shaped molecules ⬇️

Application of the level-set method to the implicit solvation of nonpolar molecules

Aqueous Nanoclusters Govern Ion Partitioning in Dense Polymer Membranes

Beyond the Hofmeister Series: Ion-Specific Effects on Proteins and Their Biological Functions

Catalysis by Metallic Nanoparticles in Solution: Thermosensitive Microgels as Nanoreactors

Catalysis by metallic nanoparticles in aqueous solution: model reactions

Catalyzed Bimolecular Reactions in Responsive Nanoreactors

Characterization of step-edge barrier crossing of para-sexiphenyl on the ZnO (101[combining macron]0) surface

Charge and hydration structure of dendritic polyelectrolytes: molecular simulations of polyglycerol sulphate.

Charged Dendrimers Revisited: Effective Charge and Surface Potential of Dendritic Polyglycerol Sulfate

Charged patchy particle models in explicit salt: Ion distributions, electrostatic potentials, and effective interactions

Chasing Aqueous Biphasic Systems from Simple Salts by Exploring the LiTFSI/LiCl/HO Phase Diagram

Chasing Aqueous Biphasic Systems from simple salts by exploring the LiTFSI/LiCl/H2O phase diagram

Coarse-grained electrostatic interactions of coronene: Towards the crystalline phase ⬇️

Colloidal Plastic Crystals in a Shear Field.

Communication: Resonance reaction in diffusion-influenced bimolecular reactions. ⬇️

Competitive protein adsorption to soft polymeric layers: binary mixtures and comparison to theory

Competitive sorption of monovalent and divalent ions by highly charged globular macromolecules

Computing accurate potentials of mean force in electrolyte solutions with the generalized gradient-augmented harmonic Fourier beads method.

Confined Water Determines Transport Properties of Guest Molecules in Narrow Pores

Controlling the Microstructure and Phase Behavior of Confined Soft Colloids by Active Interaction Switching

Correlation Length in Concentrated Electrolytes: Insights from All-Atom Molecular Dynamics Simulations

Correlation Length in Concentrated Electrolytes: Insights from All-Atom Molecular Dynamics Simulations

Cosolute Partitioning in Polymer Networks: Effects of Flexibility and Volume Transitions

Counterion-Release Entropy Governs the Inhibition of Serum Proteins by Polyelectrolyte Drugs

Coupling the Level-Set Method with Molecular Mechanics for Variational Implicit Solvation of Nonpolar Molecules

Cross-linker effect on solute adsorption in swollen thermoresponsive polymer networks

Curvature dependence of hydrophobic hydration dynamics ⬇️

Determining the specificity of monoclonal antibody HPT-101 to tau-peptides with optical tweezers

Drastic Swelling of Lipid Oligobilayers by Polyelectrolytes: A Potential Molecular Model for the Internal Structure of Lubricating Films in Mammalian Joints.

Dynamic density functional theory of protein adsorption on polymer-coated nanoparticles

Effects of Hofmeister ions on the α-helical structure of proteins.

Effects of oxidative adsorbates and cluster formation on the electronic structure of nanodiamonds

Electrolytes in a nanometer slab-confinement: Ion-specific structure and solvation forces ⬇️

Electrostatic free energy and its variations in implicit solvent models

Electrostatics control actin filament nucleation and elongation kinetics.

Evaluation of Hydration Free Energy by Level-Set Variational Implicit-Solvent Model with Coulomb-Field Approximation

Explicit and implicit modeling of nanobubbles in hydrophobic confinement

Fine-Tuning the Structure of Stimuli-Responsive Polymer Films by Hydrostatic Pressure and Temperature

Functional importance of short-range binding and long-range solvent interactions in helical antifreeze peptides

Guanidinium can both Cause and Prevent the Hydrophobic Collapse of Biomacromolecules

Heterogeneous Hydration of p53/MDM2 Complex

How the Shape and Chemistry of Molecular Penetrants Control Responsive Hydrogel Permeability

Interaction of Charged Patchy Protein Models with Like-Charged Polyelectrolyte Brushes. ⬇️

Interaction of Proteins with Polyelectrolytes: Comparison of Theory to Experiment

Interaction of human serum albumin with dendritic polyglycerol sulfate: Rationalizing the thermodynamics of binding

Interaction of human serum albumin with short polyelectrolytes: a study by calorimetry and computer simulations ⬇️

Interface dynamics of microscopic cavities in water

Interfaces and hydrophobic interactions in receptor-ligand systems: A level-set variational implicit solvent approach

Ion Specificity in α-Helical Folding Kinetics ⬇️

Ion specificity at the peptide bond: molecular dynamics simulations of N-methylacetamide in aqueous salt solutions

Ion-Specific Adsorption on Bare Gold (Au) Nanoparticles in Aqueous Solutions: Double-Layer Structure and Surface Potentials

Ion-specific excluded-volume correlations and solvation forces

Ion-specific thermodynamics of multicomponent electrolytes: a hybrid HNC/MD approach

Ionic force field optimization based on single-ion and ion-pair solvation properties.

Ionic structure around polarizable metal nanoparticles in aqueous electrolytes.

LS-VISM: A software package for analysis of biomolecular solvation

Level-Set Variational Implicit-Solvent Modeling of Biomolecules with the Coulomb-Field Approximation

Like-charged protein-polyelectrolyte complexation driven by charge patches.

Molecular insights into the ion-specific kinetics of anionic peptides

NaCl crystallization in apolar nanometer-sized confinement studied by atomistic simulations

Nonequilibrium Uptake Kinetics of Molecular Cargo into Hollow Hydrogels Tuned by Electrosteric Interactions

Nonequilibrium pattern formation in strongly interacting driven colloids

Nonequilibrium sedimentation of colloids on the particle scale.

Nonequilibrium structure of colloidal dumbbells under oscillatory shear. ⬇️

Peptide chain dynamics in light and heavy water: zooming in on internal friction

Potential of mean force and transient states in polyelectrolyte pair complexation.

Principles for Tuning Hydrophobic Ligand-Receptor Binding Kinetics.

Product interactions and feedback in diffusion-controlled reactions.

Protein binding to soft polymeric layers: a quantitative study by fluorescence spectroscopy

Protein interactions with polymer coatings and biomaterials

Protein sorption to charged microgels: characterizing binding isotherms and driving forces

Quantifying entropic barriers in single-molecule surface diffusion

Rationalizing Polymer Swelling and Collapse under Attractive Cosolvent Conditions