Lista de obras - Niels Hansen - Dominio Público Uruguay

A Reaction Mechanism for the Nitrous Oxide Decomposition on Binuclear Oxygen Bridged Iron Sites in Fe-ZSM-5

article published in 2007

An effective force field for molecular dynamics simulations of dimethyl sulfone

Analysis of Diffusion Limitation in the Alkylation of Benzene over H-ZSM-5 by Combining Quantum Chemical Calculations, Molecular Simulations, and a Continuum Approach

article

Assessment of enveloping distribution sampling to calculate relative free enthalpies of binding for eight netropsin-DNA duplex complexes in aqueous solution

artículo científico publicado en 2012

Binding free energies for the SAMPL8 CB8 “Drugs of Abuse” challenge from umbrella sampling combined with Hamiltonian replica exchange

artículo científico publicado en 2022

Calculation of Derivative Thermodynamic Hydration and Aqueous Partial Molar Properties of Ions Based on Atomistic Simulations

artículo científico publicado en 2012

Calculation of binding affinities for linear alcohols to α -cyclodextrin by twin-system enveloping distribution sampling simulations

article by Julia Gebhardt & Niels Hansen published August 2016 in Fluid Phase Equilibria

Chapter 6. Free Energy Calculation Methods and Rare Event Sampling Techniques for Biomolecular Simulations

Characterization of the flexible lip regions in bacteriophage lambda lysozyme using MD simulations

artículo científico publicado en 2015

Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5

Combining reactive and configurational-bias Monte Carlo: confinement influence on the propene metathesis reaction system in various zeolites

artículo científico publicado en 2006

Comparison of enveloping distribution sampling and thermodynamic integration to calculate binding free energies of phenylethanolamine N-methyltransferase inhibitors

artículo científico publicado en 2011

Comparison of free-energy methods using a tripeptide-water model system

article

Current computer modeling cannot explain why two highly similar sequences fold into different structures

artículo científico publicado en 2011

Deriving Structural Information from Experimentally Measured Data on Biomolecules.

artículo científico publicado en 2016

Efficient Combination of Environment Change and Alchemical Perturbation within the Enveloping Distribution Sampling (EDS) Scheme: Twin-System EDS and Application to the Determination of Octanol-Water Partition Coefficients

artículo científico publicado en 2013

Evolutionary Analysis As a Powerful Complement to Energy Calculations for Protein Stabilization

Exploring the Effect of Enhanced Sampling on Protein Stability Prediction

artículo científico publicado en 2022

Generalized Fickian approach for phase separating fluid mixtures in Smoothed Particle Hydrodynamics

Insights into Noncovalent Binding Obtained from Molecular Dynamics Simulations

article

Interpretation of Seemingly Contradictory Data: Low NMR S2 Order Parameters Observed in Helices and High NMR S2 Order Parameters in Disordered Loops of the Protein hGH at Low pH.

artículo científico publicado en 2017

Interpretation of cytochrome P450 monooxygenase kinetics by modeling of thermodynamic activity

artículo científico publicado en 2018

Molecular Simulations of Thermodynamic Properties for the System α -Cyclodextrin/Alcohol in Aqueous Solution

Molecular simulation of alkene adsorption in zeolites

Multiscale Approaches for Modeling Hydrocarbon Conversion Reactions in Zeolites

Multiscale Modeling of Reaction and Diffusion in Zeolites: From the Molecular Level to the Reactor

New force fields for nitrous oxide and oxygen and their application to phase equilibria simulations

Nitrous oxide decomposition over Fe-ZSM-5 in the presence of nitric oxide: a comprehensive DFT study

artículo científico publicado en 2006

Olefin Metathesis in Confined Geometries: A Biomimetic Approach toward Selective Macrocyclization

scientific article published on 18 November 2019

On the Use of a Supramolecular Coarse-Grained Model for the Solvent in Simulations of the Folding Equilibrium of an Octa-β-peptide in MeOH and H2O

On the use of time-averaging restraints when deriving biomolecular structure from [Formula: see text]-coupling values obtained from NMR experiments

artículo científico publicado en 2016

On the use of transport properties to discriminate Mie-type molecular models for 1-propanol optimized against VLE data

Overcoming Convergence Issues in Free-Energy Calculations of Amide-to-Ester Mutations in the Pin1-WW Domain

Practical Aspects of Free-Energy Calculations: A Review

artículo científico

Quantum chemical modeling of benzene ethylation over H-ZSM-5 approaching chemical accuracy: a hybrid MP2:DFT study

artículo científico publicado en 2010

Reactive Monte Carlo and grand-canonical Monte Carlo simulations of the propene metathesis reaction system

artículo científico publicado en 2005

Reactor simulation of benzene ethylation and ethane dehydrogenation catalyzed by ZSM-5: A multiscale approach

article published in 2010

Relative free enthalpies for point mutations in two proteins with highly similar sequences but different folds

artículo científico publicado en 2013

The key to predicting the stability of protein mutants lies in an accurate description and proper configurational sampling of the folded and denatured states.

artículo científico publicado en 2014

Theoretical Investigation of Benzene Alkylation with Ethene over H-ZSM-5

Theoretical Simulation of n-Alkane Cracking on Zeolites

Thermodynamic Characterization of the Dimerization of an Anionic Perylene Bisimide Dye Using Molecular Simulation

Thermophysical properties of glyceline-water mixtures investigated by molecular modelling

scientific article published on 06 March 2019

Time-averaged order parameter restraints in molecular dynamics simulations

artículo científico publicado en 2014

Using Complementary NMR Data Sets To Detect Inconsistencies and Model Flaws in the Structure Determination of Human Interleukin-4.

artículo científico publicado en 2017

Validation and Comparison of Force Fields for Native Cyclodextrins in Aqueous Solution

artículo científico publicado en 2017

Validation of Molecular Simulation: An Overview of Issues

artículo científico publicado en 2017

Validation of Trimethylamine-N-oxide (TMAO) Force Fields Based on Thermophysical Properties of Aqueous TMAO Solutions

artículo científico publicado en 2017

Lista de obras de Niels Hansen

A Reaction Mechanism for the Nitrous Oxide Decomposition on Binuclear Oxygen Bridged Iron Sites in Fe-ZSM-5

An effective force field for molecular dynamics simulations of dimethyl sulfone

Analysis of Diffusion Limitation in the Alkylation of Benzene over H-ZSM-5 by Combining Quantum Chemical Calculations, Molecular Simulations, and a Continuum Approach

Assessment of enveloping distribution sampling to calculate relative free enthalpies of binding for eight netropsin-DNA duplex complexes in aqueous solution

Binding free energies for the SAMPL8 CB8 “Drugs of Abuse” challenge from umbrella sampling combined with Hamiltonian replica exchange

Calculation of Derivative Thermodynamic Hydration and Aqueous Partial Molar Properties of Ions Based on Atomistic Simulations

Calculation of binding affinities for linear alcohols to α -cyclodextrin by twin-system enveloping distribution sampling simulations

Chapter 6. Free Energy Calculation Methods and Rare Event Sampling Techniques for Biomolecular Simulations

Characterization of the flexible lip regions in bacteriophage lambda lysozyme using MD simulations

Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5

Combining reactive and configurational-bias Monte Carlo: confinement influence on the propene metathesis reaction system in various zeolites

Comparison of enveloping distribution sampling and thermodynamic integration to calculate binding free energies of phenylethanolamine N-methyltransferase inhibitors

Comparison of free-energy methods using a tripeptide-water model system

Current computer modeling cannot explain why two highly similar sequences fold into different structures

Deriving Structural Information from Experimentally Measured Data on Biomolecules.

Efficient Combination of Environment Change and Alchemical Perturbation within the Enveloping Distribution Sampling (EDS) Scheme: Twin-System EDS and Application to the Determination of Octanol-Water Partition Coefficients

Evolutionary Analysis As a Powerful Complement to Energy Calculations for Protein Stabilization

Exploring the Effect of Enhanced Sampling on Protein Stability Prediction

Generalized Fickian approach for phase separating fluid mixtures in Smoothed Particle Hydrodynamics

Insights into Noncovalent Binding Obtained from Molecular Dynamics Simulations

Interpretation of Seemingly Contradictory Data: Low NMR S2 Order Parameters Observed in Helices and High NMR S2 Order Parameters in Disordered Loops of the Protein hGH at Low pH.

Interpretation of cytochrome P450 monooxygenase kinetics by modeling of thermodynamic activity

Molecular Simulations of Thermodynamic Properties for the System α -Cyclodextrin/Alcohol in Aqueous Solution

Molecular simulation of alkene adsorption in zeolites

Multiscale Approaches for Modeling Hydrocarbon Conversion Reactions in Zeolites

Multiscale Modeling of Reaction and Diffusion in Zeolites: From the Molecular Level to the Reactor

New force fields for nitrous oxide and oxygen and their application to phase equilibria simulations

Nitrous oxide decomposition over Fe-ZSM-5 in the presence of nitric oxide: a comprehensive DFT study

Olefin Metathesis in Confined Geometries: A Biomimetic Approach toward Selective Macrocyclization

On the Use of a Supramolecular Coarse-Grained Model for the Solvent in Simulations of the Folding Equilibrium of an Octa-β-peptide in MeOH and H2O

On the use of time-averaging restraints when deriving biomolecular structure from [Formula: see text]-coupling values obtained from NMR experiments

On the use of transport properties to discriminate Mie-type molecular models for 1-propanol optimized against VLE data

Overcoming Convergence Issues in Free-Energy Calculations of Amide-to-Ester Mutations in the Pin1-WW Domain

Practical Aspects of Free-Energy Calculations: A Review

Quantum chemical modeling of benzene ethylation over H-ZSM-5 approaching chemical accuracy: a hybrid MP2:DFT study

Reactive Monte Carlo and grand-canonical Monte Carlo simulations of the propene metathesis reaction system

Reactor simulation of benzene ethylation and ethane dehydrogenation catalyzed by ZSM-5: A multiscale approach

Relative free enthalpies for point mutations in two proteins with highly similar sequences but different folds

The key to predicting the stability of protein mutants lies in an accurate description and proper configurational sampling of the folded and denatured states.

Theoretical Investigation of Benzene Alkylation with Ethene over H-ZSM-5

Theoretical Simulation of n-Alkane Cracking on Zeolites

Thermodynamic Characterization of the Dimerization of an Anionic Perylene Bisimide Dye Using Molecular Simulation

Thermophysical properties of glyceline-water mixtures investigated by molecular modelling

Time-averaged order parameter restraints in molecular dynamics simulations

Using Complementary NMR Data Sets To Detect Inconsistencies and Model Flaws in the Structure Determination of Human Interleukin-4.

Validation and Comparison of Force Fields for Native Cyclodextrins in Aqueous Solution

Validation of Molecular Simulation: An Overview of Issues

Validation of Trimethylamine-N-oxide (TMAO) Force Fields Based on Thermophysical Properties of Aqueous TMAO Solutions