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Siewert J. Marrink

University of Groningen

317

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Computational Prediction of ω-Transaminase Specificity by a Combination of Docking and Molecular Dynamics Simulations.

2021 Journal of Chemical Information and Modeling
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Computational Redesign of an ω-Transaminase from Pseudomonas jessenii for Asymmetric Synthesis of Enantiopure Bulky Amines.

2021 ACS Catalysis
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Coacervate formation studied by explicit solvent coarse-grain molecular dynamics with the Martini model

2021 Chemical Science
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Asymmetric CorA Gating Mechanism as Observed by Molecular Dynamics Simulations.

2021 Journal of Chemical Information and Modeling
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Martini 3 Coarse-Grained Force Field: Small Molecules

2021 ChemRxiv
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Comparing dimerization free energies andbinding modes of small aromatic moleculeswith dierent force elds

2021 ChemRxiv
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Structure of the human signal peptidase complex reveals the determinants for signal peptide cleavage.

2021 Molecular Cell
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Comparing Dimerization Free Energies and Binding Modes of Small Aromatic Molecules with Different Force Fields

2021 Molecules
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Capturing Membrane Phase Separation by Dual Resolution Molecular Dynamics Simulations.

2021 Journal of Chemical Theory and Computation
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Polyply: a python suite for facilitating simulations of (bio-)macromolecules and nanomaterials.

2021 arXiv: Materials Science
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