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Publications by Emil Mittag

Free Energy Landscape and Folding Mechanism of a Β-Hairpin in Explicit Water: A Replica Exchange Molecular Dynamics Study

Proteins: Structure, Function and Genetics

Structural Biology

Molecular Biology

English

Isobaric–isothermal Fluctuation Theorem

Journal of Chemical Physics

Theoretical Chemistry

English

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Sampling of Protein Folding Transitions: Multicanonical Versus Replica Exchange Molecular Dynamics

Journal of Chemical Theory and Computation

Theoretical Chemistry

Computer Science Applications

English

Exchange Frequency in Replica Exchange Molecular Dynamics

Journal of Chemical Physics

Theoretical Chemistry

English

Free Energy Perturbation Hamiltonian Replica-Exchange Molecular Dynamics (FEP/H-REMD) for Absolute Ligand Binding Free Energy Calculations

Journal of Chemical Theory and Computation

Theoretical Chemistry

Computer Science Applications

English

Computing Alchemical Free Energy Differences With Hamiltonian Replica Exchange Molecular Dynamics (H-Remd) Simulations

Journal of Chemical Theory and Computation

Theoretical Chemistry

Computer Science Applications

English

Molecular Dynamics of Apo-Adenylate Kinase: A Distance Replica Exchange Method for the Free Energy of Conformational Fluctuations

Journal of Physical Chemistry B

Theoretical Chemistry

Materials Chemistry

English

Explicit Characterization of the Free Energy Landscape of pKID–KIX Coupled Folding and Binding

ACS Central Science

Chemical Engineering

English

Dynamics of Metastable Β-Hairpin Structures in the Folding Nucleus of Amyloid Β-Protein

Journal of Physical Chemistry B

Theoretical Chemistry

Materials Chemistry

English

Error and Efficiency of Replica Exchange Molecular Dynamics Simulations

Journal of Chemical Physics

Theoretical Chemistry

English

Efficiency of Replica Exchange Sampling in Protein Folding

Biophysical Journal

English