List of works - Kasper P. Kepp

A Quantitative Scale of Oxophilicity and Thiophilicity.

scientific article

A base measure of precision for protein stability predictors: structural sensitivity

scientific article published on 25 February 2021

A model of proteostatic energy cost and its use in analysis of proteome trends and sequence evolution

scientific article

A quantitative model of human neurodegenerative diseases involving protein aggregation

scientific article published on 10 April 2019

A structural-chemical explanation of fungal laccase activity

scientific article published in Scientific Reports

Accurate Stabilities of Laccase Mutants Predicted with a Modified FoldX Protocol ⬇️

scientific article published on November 26, 2012

Accurate computation of reduction potentials of 4Fe-4S clusters indicates a carboxylate shift in Pyrococcus furiosus ferredoxin

scientific article published on 19 September 2007

Aerobic dive limits of seals with mutant myoglobin using combined thermochemical and physiological data ⬇️

scientific article published on October 18, 2012

Alzheimer's disease due to loss of function: A new synthesis of the available data

scientific article

Benchmarking Density Functionals for Chemical Bonds of Gold.

scientific article published on 17 February 2017

Bioinorganic Chemistry of Alzheimer’s Disease ⬇️

scientific article published on July 13, 2012

Bridging the gap between chemistry, physiology, and evolution: quantifying the functionality of sperm whale myoglobin mutants

scientific article published on 08 August 2011

Cell size effects in the molecular dynamics of the intrinsically disordered Aβ peptide

scientific article published on 01 August 2019

Characterization of an alkali- and halide-resistant laccase expressed in E. coli: CotA from Bacillus clausii

scientific article

Chemical Bond Energies of 3d Transition Metals Studied by Density Functional Theory

scientific article published on 12 June 2018

Co-C dissociation of adenosylcobalamin (coenzyme B12): role of dispersion, induction effects, solvent polarity, and relativistic and thermal corrections

scientific article published on 19 August 2014

Comment on "Density functional theory is straying from the path toward the exact functional".

scientific article

Common mechanism of thermostability in small α- and β-proteins studied by molecular dynamics

scientific article published on 05 May 2020

Computational Biotransformation Profile of Emerging Phenolic Pollutants by Cytochromes P450: Phenol-Coupling Mechanism

scientific article published on 13 February 2020

Computing stability effects of mutations in human superoxide dismutase 1.

scientific article

Computing the Pathogenicity of Alzheimer's Disease Presenilin 1 Mutations

scientific article published on 11 February 2019

Computing the Pathogenicity of Wilson's Disease ATP7B Mutations: Implications for Disease Prevalence

scientific article published on 06 December 2019

Contribution of substrate reorganization energies of electron transfer to laccase activity

scientific article published on 01 July 2019

Cryo-temperature effects on membrane protein structure and dynamics

scientific article published on 01 March 2020

Data set and fitting dependencies when estimating protein mutant stability: Toward simple, balanced, and interpretable models

scientific article published on 18 January 2022

Direct Correlation of Cell Toxicity to Conformational Ensembles of Genetic Aβ Variants.

scientific article published on 8 October 2015

Effect of distal interactions on O2 binding to heme

scientific article

Electron Transfer of Hydrated Transition-Metal Ions and the Electronic State of Co3+(aq)

scientific article published on 14 June 2018

Energy vs. density on paths toward more exact density functionals

scientific article

Experimentally calibrated computational chemistry of tryptophan hydroxylase: trans influence, hydrogen-bonding, and 18-electron rule govern O2-activation

scientific article published on 23 October 2009

Free Energies of Hydration for Metal Ions from Heats of Vaporization

scientific article published on 17 July 2019

Full quantum-mechanical structure of the human protein Metallothionein-2 ⬇️

scientific article published on November 28, 2011

Genotype-property patient-phenotype relations suggest that proteome exhaustion can cause amyotrophic lateral sclerosis

scientific article

Halide binding and inhibition of laccase copper clusters: the role of reorganization energy

scientific article published on 23 December 2014

Heme isomers substantially affect heme's electronic structure and function.

scientific article published on 14 August 2017

Iron(II) and Iron(III) Spin Crossover: Toward an Optimal Density Functional

scientific article published on 13 April 2018

Loss of stability and hydrophobicity of presenilin 1 mutations causing Alzheimer's disease

scientific article

Membrane Dynamics of γ-Secretase Provides a Molecular Basis for β-Amyloid Binding and Processing.

scientific article

Membrane dynamics of γ-secretase with the anterior pharynx-defective 1B subunit

scientific article published on 23 August 2020

Metal ion enhanced binding of AMD3100 to Asp262 in the CXCR4 receptor

scientific article published in January 2003

Metallothionein Zn2+- and Cu2+-clusters from first-principles calculations

scientific article published on 19 December 2011

Modeling the Aggregation Propensity and Toxicity of Amyloid-β Variants.

scientific article

Molecular Mechanism of Alternative P450-Catalyzed Metabolism of Environmental Phenolic Endocrine-Disrupting Chemicals.

scientific article published on 28 February 2018

Molecular dynamics of C99-bound γ-secretase reveal two binding modes with distinct compactness, stability, and active-site retention: implications for Aβ production

scientific article published on 15 April 2019

Mutants of Micromonospora viridifaciens sialidase have highly variable activities on natural and non-natural substrates

scientific article published on 07 January 2015

O2 binding to heme is strongly facilitated by near-degeneracy of electronic states

scientific article published on 22 August 2013

Pathogenic properties of Alzheimer's β-amyloid identified from structure-property patient-phenotype correlations

scientific article published on 01 February 2015

Performance of Density Functional Theory for Transition Metal Oxygen Bonds

scientific article published on 24 October 2019

Positively selected sites in cetacean myoglobins contribute to protein stability

scientific article

Rational design of a new Trypanosoma rangeli trans-sialidase for efficient sialylation of glycans

scientific article (publication date: 2014)

Redox Potentials and Electronic States of Iron Porphyrin IX Adsorbed on Single Crystal Gold Electrode Surfaces

Side-by-side comparison of Notch- and C83 binding to γ-secretase in a complete membrane model at physiological temperature

scientific article published on 24 August 2020

Spin propensities of octahedral complexes from density functional theory

scientific article published on 17 April 2015

Stability Mechanisms of Laccase Isoforms using a Modified FoldX Protocol Applicable to Widely Different Proteins.

scientific article published on 25 June 2013

Structure and dynamics of γ-secretase with presenilin 2 compared to presenilin 1

scientific article published on 04 July 2019

Superoxide dismutase 1 is positively selected to minimize protein aggregation in great apes

scientific article

Survival of the cheapest: how proteome cost minimization drives evolution

scientific article published on 23 June 2020

Ten Challenges of the Amyloid Hypothesis of Alzheimer's Disease

scientific article published on 23 September 2016

The Dependence of Amyloid-β Dynamics on Protein Force Fields and Water Models

scientific article

The Metal Hydride Problem of Computational Chemistry: Origins and Consequences

scientific article published on 22 March 2019

The Pathogenic A2V Mutant Exhibits Distinct Aggregation Kinetics, Metal Site Structure, and Metal Exchange of the Cu2+ -Aβ Complex.

scientific article published on 16 August 2017

The amyloid cascade hypothesis: an updated critical review

scientific article published in 2023

The dynamic mechanism of presenilin-1 function: Sensitive gate dynamics and loop unplugging control protein access.

scientific article

The ground states of iron(III) porphines: Role of entropy–enthalpy compensation, Fermi correlation, dispersion, and zero-point energies ⬇️

scientific article published on July 28, 2011

The role of axial ligands for the structure and function of chlorophylls

scientific article published on 5 September 2006

Theoretical Study of Spin Crossover in 30 Iron Complexes.

scientific article

Thermochemically Consistent Free Energies of Hydration for Di- and Trivalent Metal Ions

scientific article published on 11 September 2018

Towards a "Golden Standard" for computing globin stability: Stability and structure sensitivity of myoglobin mutants.

scientific article published on 6 June 2015

Tracking evolution of myoglobin stability in cetaceans using experimentally calibrated computational methods that account for generic protein relaxation

scientific article published on 8 April 2016

Trends in Strong Chemical Bonding in C2, CN, CN-, CO, N2, NO, NO+, and O2.

scientific article published on 7 November 2017

Unfolding simulations of holomyoglobin from four mammals: identification of intermediates and β-sheet formation from partially unfolded states

scientific article

Using electronegativity and hardness to test density functionals

scientific article published on 01 June 2020

β-Amyloid pathogenesis: Chemical properties versus cellular levels.

scientific article published on 27 July 2015

List of works by Kasper P. Kepp

A Quantitative Scale of Oxophilicity and Thiophilicity.

A base measure of precision for protein stability predictors: structural sensitivity

A model of proteostatic energy cost and its use in analysis of proteome trends and sequence evolution

A quantitative model of human neurodegenerative diseases involving protein aggregation

A structural-chemical explanation of fungal laccase activity

Accurate Stabilities of Laccase Mutants Predicted with a Modified FoldX Protocol ⬇️

Accurate computation of reduction potentials of 4Fe-4S clusters indicates a carboxylate shift in Pyrococcus furiosus ferredoxin

Aerobic dive limits of seals with mutant myoglobin using combined thermochemical and physiological data ⬇️

Alzheimer's disease due to loss of function: A new synthesis of the available data

Benchmarking Density Functionals for Chemical Bonds of Gold.

Bioinorganic Chemistry of Alzheimer’s Disease ⬇️

Bridging the gap between chemistry, physiology, and evolution: quantifying the functionality of sperm whale myoglobin mutants

Cell size effects in the molecular dynamics of the intrinsically disordered Aβ peptide

Characterization of an alkali- and halide-resistant laccase expressed in E. coli: CotA from Bacillus clausii

Chemical Bond Energies of 3d Transition Metals Studied by Density Functional Theory

Co-C dissociation of adenosylcobalamin (coenzyme B12): role of dispersion, induction effects, solvent polarity, and relativistic and thermal corrections

Comment on "Density functional theory is straying from the path toward the exact functional".

Common mechanism of thermostability in small α- and β-proteins studied by molecular dynamics

Computational Biotransformation Profile of Emerging Phenolic Pollutants by Cytochromes P450: Phenol-Coupling Mechanism

Computing stability effects of mutations in human superoxide dismutase 1.

Computing the Pathogenicity of Alzheimer's Disease Presenilin 1 Mutations

Computing the Pathogenicity of Wilson's Disease ATP7B Mutations: Implications for Disease Prevalence

Contribution of substrate reorganization energies of electron transfer to laccase activity

Cryo-temperature effects on membrane protein structure and dynamics

Data set and fitting dependencies when estimating protein mutant stability: Toward simple, balanced, and interpretable models

Direct Correlation of Cell Toxicity to Conformational Ensembles of Genetic Aβ Variants.

Effect of distal interactions on O2 binding to heme

Electron Transfer of Hydrated Transition-Metal Ions and the Electronic State of Co3+(aq)

Energy vs. density on paths toward more exact density functionals

Experimentally calibrated computational chemistry of tryptophan hydroxylase: trans influence, hydrogen-bonding, and 18-electron rule govern O2-activation

Free Energies of Hydration for Metal Ions from Heats of Vaporization

Full quantum-mechanical structure of the human protein Metallothionein-2 ⬇️

Genotype-property patient-phenotype relations suggest that proteome exhaustion can cause amyotrophic lateral sclerosis

Halide binding and inhibition of laccase copper clusters: the role of reorganization energy

Heme isomers substantially affect heme's electronic structure and function.

Iron(II) and Iron(III) Spin Crossover: Toward an Optimal Density Functional

Loss of stability and hydrophobicity of presenilin 1 mutations causing Alzheimer's disease

Membrane Dynamics of γ-Secretase Provides a Molecular Basis for β-Amyloid Binding and Processing.

Membrane dynamics of γ-secretase with the anterior pharynx-defective 1B subunit

Metal ion enhanced binding of AMD3100 to Asp262 in the CXCR4 receptor

Metallothionein Zn2+- and Cu2+-clusters from first-principles calculations

Modeling the Aggregation Propensity and Toxicity of Amyloid-β Variants.

Molecular Mechanism of Alternative P450-Catalyzed Metabolism of Environmental Phenolic Endocrine-Disrupting Chemicals.

Molecular dynamics of C99-bound γ-secretase reveal two binding modes with distinct compactness, stability, and active-site retention: implications for Aβ production

Mutants of Micromonospora viridifaciens sialidase have highly variable activities on natural and non-natural substrates

O2 binding to heme is strongly facilitated by near-degeneracy of electronic states

Pathogenic properties of Alzheimer's β-amyloid identified from structure-property patient-phenotype correlations

Performance of Density Functional Theory for Transition Metal Oxygen Bonds

Positively selected sites in cetacean myoglobins contribute to protein stability

Rational design of a new Trypanosoma rangeli trans-sialidase for efficient sialylation of glycans

Redox Potentials and Electronic States of Iron Porphyrin IX Adsorbed on Single Crystal Gold Electrode Surfaces

Side-by-side comparison of Notch- and C83 binding to γ-secretase in a complete membrane model at physiological temperature

Spin propensities of octahedral complexes from density functional theory

Stability Mechanisms of Laccase Isoforms using a Modified FoldX Protocol Applicable to Widely Different Proteins.

Structure and dynamics of γ-secretase with presenilin 2 compared to presenilin 1

Superoxide dismutase 1 is positively selected to minimize protein aggregation in great apes

Survival of the cheapest: how proteome cost minimization drives evolution

Ten Challenges of the Amyloid Hypothesis of Alzheimer's Disease

The Dependence of Amyloid-β Dynamics on Protein Force Fields and Water Models

The Metal Hydride Problem of Computational Chemistry: Origins and Consequences

The Pathogenic A2V Mutant Exhibits Distinct Aggregation Kinetics, Metal Site Structure, and Metal Exchange of the Cu2+ -Aβ Complex.

The amyloid cascade hypothesis: an updated critical review

The dynamic mechanism of presenilin-1 function: Sensitive gate dynamics and loop unplugging control protein access.

The ground states of iron(III) porphines: Role of entropy–enthalpy compensation, Fermi correlation, dispersion, and zero-point energies ⬇️

The role of axial ligands for the structure and function of chlorophylls

Theoretical Study of Spin Crossover in 30 Iron Complexes.

Thermochemically Consistent Free Energies of Hydration for Di- and Trivalent Metal Ions

Towards a "Golden Standard" for computing globin stability: Stability and structure sensitivity of myoglobin mutants.

Tracking evolution of myoglobin stability in cetaceans using experimentally calibrated computational methods that account for generic protein relaxation

Trends in Strong Chemical Bonding in C2, CN, CN-, CO, N2, NO, NO+, and O2.

Unfolding simulations of holomyoglobin from four mammals: identification of intermediates and β-sheet formation from partially unfolded states

Using electronegativity and hardness to test density functionals

β-Amyloid pathogenesis: Chemical properties versus cellular levels.