Johannes Kraml

Innsbruck, Austria

Last Updated: 09/26/2026

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Found 19 publications

Grid inhomogeneous solvation theory for cross-solvation in rigid solvents.

Grid inhomogeneous solvation theory for cross-solvation in rigid solvents.

Journal: The Journal of chemical physics

Published: June 01, 2022

Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt-water mixtures.

Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt-water mixtures.

Journal: Journal of computer-aided molecular design

Published: September 14, 2021

X-Entropy: A Parallelized Kernel Density Estimator with Automated Bandwidth Selection to Calculate Entropy.

X-Entropy: A Parallelized Kernel Density Estimator with Automated Bandwidth Selection to Calculate Entropy.

Journal: Journal of chemical information and modeling

Published: March 15, 2021

Polarizable and non-polarizable force fields: Protein folding, unfolding, and misfolding.

Polarizable and non-polarizable force fields: Protein folding, unfolding, and misfolding.

Journal: The Journal of chemical physics

Published: November 14, 2020

pH-Induced Local Unfolding of the Phl p 6 Pollen Allergen From cpH-MD.

pH-Induced Local Unfolding of the Phl p 6 Pollen Allergen From cpH-MD.

Journal: Frontiers in molecular biosciences

Published: September 10, 2020

Solvation Thermodynamics in Different Solvents: Water-Chloroform Partition Coefficients from Grid Inhomogeneous Solvation Theory.

Solvation Thermodynamics in Different Solvents: Water-Chloroform Partition Coefficients from Grid Inhomogeneous Solvation Theory.

Journal: Journal of chemical information and modeling

Published: July 09, 2020

Macrocycle Cell Permeability Measured by Solvation Free Energies in Polar and Apolar Environments.

Macrocycle Cell Permeability Measured by Solvation Free Energies in Polar and Apolar Environments.

Journal: Journal of chemical information and modeling

Published: June 20, 2020

Conformational Ensembles of Antibodies Determine Their Hydrophobicity.

Conformational Ensembles of Antibodies Determine Their Hydrophobicity.

Journal: Biophysical journal

Published: June 18, 2020

Charge Anisotropy of Nitrogen: Where Chemical Intuition Fails.

Charge Anisotropy of Nitrogen: Where Chemical Intuition Fails.

Journal: Journal of chemical theory and computation

Published: May 20, 2020

Catalytic Site pKa Values of Aspartic, Cysteine, and Serine Proteases: Constant pH MD Simulations.

Catalytic Site pKa Values of Aspartic, Cysteine, and Serine Proteases: Constant pH MD Simulations.

Journal: Journal of chemical information and modeling

Published: April 30, 2020

Protein-Protein Binding as a Two-Step Mechanism: Preselection of Encounter Poses during the Binding of BPTI and Trypsin.

Protein-Protein Binding as a Two-Step Mechanism: Preselection of Encounter Poses during the Binding of BPTI and Trypsin.

Journal: Biophysical journal

Published: March 06, 2020

Hydration thermodynamics of cytosolic phospholipase A2 GIVA predict its membrane-associated parts and its highly hydrated binding site.

Hydration thermodynamics of cytosolic phospholipase A2 GIVA predict its membrane-associated parts and its highly hydrated binding site.

Journal: Journal of biomolecular structure & dynamics

Published: February 23, 2020

Showing 1-12 of 19

Last Updated: 09/26/2026