List of works - Bernd Ensing

A liquid-liquid transition in supercooled aqueous solution related to the HDA-LDA transition.

scientific article published in March 2018

A minimum free energy reaction path for the E2 reaction between fluoro ethane and a fluoride ion.

scientific article

A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions.

scientific article published in April 2005

A simple coarse-grained model for self-assembling silk-like protein fibers

scientific article published in January 2010

Accurate calculation of zero point energy from molecular dynamics simulations of liquids and their mixtures

scientific article published on 01 December 2019

Acidity Constant (pKa ) Calculation of Large Solvated Dye Molecules: Evaluation of Two Advanced Molecular Dynamics Methods.

scientific article published on 29 August 2016

Acidity constants of lumiflavin from first principles molecular dynamics simulations

scientific article published on 01 September 2014

Adaptive multiscale molecular dynamics of macromolecular fluids

scientific article published on 3 December 2010

Advances in enhanced sampling along adaptive paths of collective variables

scientific article published on 01 August 2018

Comment on "Communication: Benzene dimer--the free energy landscape" [J. Chem. Phys. 139, 201102 (2013)]

scientific article published on 01 June 2014

Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics

scientific article published on 7 May 2015

Computational study of phosphatase activity in soluble epoxide hydrolase: high efficiency through a water bridge mediated proton shuttle

scientific article published in August 2005

Discovering Collective Variables of Molecular Transitions via Genetic Algorithms and Neural Networks

scientific article published on 04 March 2021

Do solid-to-solid polymorphic transitions in DL-norleucine proceed through nucleation?

scientific article published on 16 April 2015

Energy Conservation in Adaptive Hybrid Atomistic/Coarse-Grain Molecular Dynamics.

scientific article published in May 2007

First and Second One-Electron Reduction of Lumiflavin in Water-A First Principles Molecular Dynamics Study

scientific article published on 15 August 2013

Formamide hydrolysis in alkaline aqueous solution: insight from Ab initio metadynamics calculations

scientific article published on 01 April 2006

Hydration interactions beyond the first solvation shell in aqueous phenolate solution

scientific article published on 28 August 2020

Hydrolysis of cisplatin--a first-principles metadynamics study

scientific article published on 25 June 2010

Impact of the Ligand Flexibility and Solvent on the O–O Bond Formation Step in a Highly Active Ruthenium Water Oxidation Catalyst

scientific article published on 7 May 2018

Local orientational order in liquids revealed by resonant vibrational energy transfer.

scientific article published on 12 November 2014

Metadynamics as a tool for exploring free energy landscapes of chemical reactions

scientific article

Methane-to-methanol oxidation by the hydrated iron(IV) oxo species in aqueous solution: a combined DFT and car-parrinello molecular dynamics study

scientific article published in April 2004

Microscopic Picture of the Solvent Reorganization During Electron Transfer to Flavin in Water

scientific article published on 07 November 2019

New methods: general discussion.

scientific article published on 8 December 2016

Non-adiabatic reactions: general discussion

scientific article published on 8 December 2016

Nonlinear reaction coordinate analysis in the reweighted path ensemble.

scientific article published in November 2010

O2 evolution in the Fenton reaction

scientific article published on 01 July 2003

On the "tertiary structure" of poly-carbenes; self-assembly of sp3-carbon-based polymers into liquid-crystalline aggregates

scientific article published on 12 July 2013

On the origin of the extremely different solubilities of polyethers in water

scientific article published on 28 June 2019

On the polarity of buckminsterfullerene with a water molecule inside

scientific article published on 28 November 2012

On the slowdown mechanism of water dynamics around small amphiphiles.

scientific article

Path finding on high-dimensional free energy landscapes.

scientific article published on 9 July 2012

Peptide Side-COOH Groups Have Two Distinct Conformations under Biorelevant Conditions

scientific article published on 15 April 2020

Perspective on the reactions between F- and CH3CH2F: the free energy landscape of the E2 and SN2 reaction channels

scientific article

Proton shuttles and phosphatase activity in soluble epoxide hydrolase

scientific article published on January 2007

Puzzle of the Intramolecular Hydrogen Bond of Dibenzoylmethane Resolved by Molecular Dynamics Simulations

scientific article published on 10 July 2018

Quantitative Assessment of Force Fields on Both Low-Energy Conformational Basins and Transition-State Regions of the (ϕ-ψ) Space

scientific article published on 29 December 2010

Reactive trajectories of the Ru2+/3+ self-exchange reaction and the connection to Marcus' theory.

scientific article published on 5 October 2016

Recent progress in adaptive multiscale molecular dynamics simulations of soft matter.

scientific article published on 24 August 2010

Self-assembling cyclic peptides: molecular dynamics studies of dimers in polar and nonpolar solvents

scientific article published on 01 September 2006

Sequence dependence of transient Hoogsteen base pairing in DNA

scientific article published on 26 May 2022

The reweighted path ensemble.

scientific article published in November 2010

Toward a Practical Method for Adaptive QM/MM Simulations

scientific article published on 01 September 2009

Understanding DABCO Nanorotor Dynamics in Isostructural Metal-Organic Frameworks

scientific article

Unraveling the mechanism of biomimetic hydrogen fuel production - a first principles molecular dynamics study

scientific article published on 18 March 2020

List of works by Bernd Ensing

A liquid-liquid transition in supercooled aqueous solution related to the HDA-LDA transition.

A minimum free energy reaction path for the E2 reaction between fluoro ethane and a fluoride ion.

A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions.

A simple coarse-grained model for self-assembling silk-like protein fibers

Accurate calculation of zero point energy from molecular dynamics simulations of liquids and their mixtures

Acidity Constant (pKa ) Calculation of Large Solvated Dye Molecules: Evaluation of Two Advanced Molecular Dynamics Methods.

Acidity constants of lumiflavin from first principles molecular dynamics simulations

Adaptive multiscale molecular dynamics of macromolecular fluids

Advances in enhanced sampling along adaptive paths of collective variables

Comment on "Communication: Benzene dimer--the free energy landscape" [J. Chem. Phys. 139, 201102 (2013)]

Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics

Computational study of phosphatase activity in soluble epoxide hydrolase: high efficiency through a water bridge mediated proton shuttle

Discovering Collective Variables of Molecular Transitions via Genetic Algorithms and Neural Networks

Do solid-to-solid polymorphic transitions in DL-norleucine proceed through nucleation?

Energy Conservation in Adaptive Hybrid Atomistic/Coarse-Grain Molecular Dynamics.

First and Second One-Electron Reduction of Lumiflavin in Water-A First Principles Molecular Dynamics Study

Formamide hydrolysis in alkaline aqueous solution: insight from Ab initio metadynamics calculations

Hydration interactions beyond the first solvation shell in aqueous phenolate solution

Hydrolysis of cisplatin--a first-principles metadynamics study

Impact of the Ligand Flexibility and Solvent on the O–O Bond Formation Step in a Highly Active Ruthenium Water Oxidation Catalyst

Local orientational order in liquids revealed by resonant vibrational energy transfer.

Metadynamics as a tool for exploring free energy landscapes of chemical reactions

Methane-to-methanol oxidation by the hydrated iron(IV) oxo species in aqueous solution: a combined DFT and car-parrinello molecular dynamics study

Microscopic Picture of the Solvent Reorganization During Electron Transfer to Flavin in Water

New methods: general discussion.

Non-adiabatic reactions: general discussion

Nonlinear reaction coordinate analysis in the reweighted path ensemble.

O2 evolution in the Fenton reaction

On the "tertiary structure" of poly-carbenes; self-assembly of sp3-carbon-based polymers into liquid-crystalline aggregates

On the origin of the extremely different solubilities of polyethers in water

On the polarity of buckminsterfullerene with a water molecule inside

On the slowdown mechanism of water dynamics around small amphiphiles.

Path finding on high-dimensional free energy landscapes.

Peptide Side-COOH Groups Have Two Distinct Conformations under Biorelevant Conditions

Perspective on the reactions between F- and CH3CH2F: the free energy landscape of the E2 and SN2 reaction channels

Proton shuttles and phosphatase activity in soluble epoxide hydrolase

Puzzle of the Intramolecular Hydrogen Bond of Dibenzoylmethane Resolved by Molecular Dynamics Simulations

Quantitative Assessment of Force Fields on Both Low-Energy Conformational Basins and Transition-State Regions of the (ϕ-ψ) Space

Reactive trajectories of the Ru2+/3+ self-exchange reaction and the connection to Marcus' theory.

Recent progress in adaptive multiscale molecular dynamics simulations of soft matter.

Self-assembling cyclic peptides: molecular dynamics studies of dimers in polar and nonpolar solvents

Sequence dependence of transient Hoogsteen base pairing in DNA

The reweighted path ensemble.

Toward a Practical Method for Adaptive QM/MM Simulations

Understanding DABCO Nanorotor Dynamics in Isostructural Metal-Organic Frameworks

Unraveling the mechanism of biomimetic hydrogen fuel production - a first principles molecular dynamics study