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

The Journal of chemical physics, 2020-11, Vol.153 (18), p.185102-185102

2020

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Solvation Free Energy as a Measure of Hydrophobicity: Application to Serine Protease Binding Interfaces

Journal of chemical theory and computation, 2019-11, Vol.15 (11), p.5872-5882

2019

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Sodium-induced population shift drives activation of thrombin

Scientific reports, 2020-01, Vol.10 (1), p.1086-1086, Article 1086

2020

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

Biophysical journal, 2020-08, Vol.119 (3), p.652-666

2020

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

Journal of computer-aided molecular design, 2022-02, Vol.36 (2), p.101-116

2022

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Characterizing the Diversity of the CDR-H3 Loop Conformational Ensembles in Relationship to Antibody Binding Properties

Frontiers in immunology, 2019-01, Vol.9, p.3065-3065

2019

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Late‐Stage Functionalization of Drug‐Like Molecules Using Diversinates

ChemMedChem, 2018-05, Vol.13 (10), p.983-987

2018

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Grid inhomogeneous solvation theory for cross-solvation in rigid solvents

The Journal of chemical physics, 2022-05, Vol.156 (20), p.204101-204101

2022

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

Journal of chemical information and modeling, 2020-07, Vol.60 (7), p.3508-3517

2020

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Molecular Dynamics Gives New Insights into the Glucose Tolerance and Inhibition Mechanisms on β-Glucosidases

Molecules (Basel, Switzerland), 2019-09, Vol.24 (18), p.3215

2019

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Electrostatic recognition in substrate binding to serine proteases

Journal of molecular recognition, 2018-10, Vol.31 (10), p.e2727-n/a

2018

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

Journal of chemical information and modeling, 2021-04, Vol.61 (4), p.1533-1538

2021

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CDR-H3 loop ensemble in solution - conformational selection upon antibody binding

mAbs, 2019-08, Vol.11 (6), p.1077-1088

2019

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Conformational Ensembles of Antibodies Determine Their Hydrophobicity

Biophysical journal, 2021-01, Vol.120 (1), p.143-157

2021

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

Journal of chemical information and modeling, 2020-08, Vol.60 (8), p.3843-3853

2020

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Charge Anisotropy of Nitrogen: Where Chemical Intuition Fails

Journal of chemical theory and computation, 2020-07, Vol.16 (7), p.4443-4453

2020

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

Journal of chemical information and modeling, 2020-06, Vol.60 (6), p.3030-3042

2020

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Catalytic Site p K a Values of Aspartic, Cysteine, and Serine Proteases: Constant pH MD Simulations

Journal of chemical information and modeling, 2020-06, Vol.60 (6), p.3030-3042

2020

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

Journal of biomolecular structure & dynamics, 2021-02, Vol.39 (3), p.953-959

2021

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Hydration thermodynamics of cytosolic phospholipase A 2 GIVA predict its membrane-associated parts and its highly hydrated binding site

Journal of biomolecular structure & dynamics, 2021-02, Vol.39 (3), p.953-959

2021

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CDR-H3 loop ensemble in solution - conformational selection upon antibody binding

mAbs, 2019, Vol.11 (6), p.1077-1088

2019

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Über die Erkennbarkeit Gottes: Texte zur Philosophie und Theologie. Zweisprachige Ausgabe

1, 2002

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Selective alterations in mast cell subsets and eosinophil infiltration in two complementary types of intestinal inflammation: ascariasis and Crohn's disease

Pathobiology (Basel), 2002-01, Vol.70 (6), p.303

2002

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Über die Erkennbarkeit Gottes, 2002, Vol.529

2002

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Inhaltsverzeichnis

Über die Erkennbarkeit Gottes, 2002, Vol.529

2002

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

Solvation Free Energy as a Measure of Hydrophobicity: Application to Serine Protease Binding Interfaces

Sodium-induced population shift drives activation of thrombin

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

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

Characterizing the Diversity of the CDR-H3 Loop Conformational Ensembles in Relationship to Antibody Binding Properties

Late‐Stage Functionalization of Drug‐Like Molecules Using Diversinates

Grid inhomogeneous solvation theory for cross-solvation in rigid solvents

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

Molecular Dynamics Gives New Insights into the Glucose Tolerance and Inhibition Mechanisms on β-Glucosidases

Electrostatic recognition in substrate binding to serine proteases

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

CDR-H3 loop ensemble in solution - conformational selection upon antibody binding

Conformational Ensembles of Antibodies Determine Their Hydrophobicity

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

Charge Anisotropy of Nitrogen: Where Chemical Intuition Fails

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

Catalytic Site p K a Values of Aspartic, Cysteine, and Serine Proteases: Constant pH MD Simulations

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

Hydration thermodynamics of cytosolic phospholipase A 2 GIVA predict its membrane-associated parts and its highly hydrated binding site

CDR-H3 loop ensemble in solution - conformational selection upon antibody binding

Über die Erkennbarkeit Gottes: Texte zur Philosophie und Theologie. Zweisprachige Ausgabe

Selective alterations in mast cell subsets and eosinophil infiltration in two complementary types of intestinal inflammation: ascariasis and Crohn's disease

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