Martini 3: a general purpose force field for coarse-grained molecular dynamics

Paulo C. T. Souza, Riccardo Alessandri, Jonathan Barnoud, +23

Nature Methods

EngineeringPhysicsApplied PhysicsCoarse-grained Molecular DynamicsComputational Chemistry +7

Protein–ligand binding with the coarse-grained Martini model

Paulo C. T. Souza, Sebastian Thallmair, Paolo Conflitti, +5

Nature Communications

Pitfalls of the Martini Model

Riccardo Alessandri, Paulo C. T. Souza, Sebastian Thallmair, +3

Journal of Chemical Theory and Computation

Computational BiophysicsEngineeringForce FieldModel (Person)Natural Sciences +13

Optimal control theory – closing the gap between theory and experiment

P. von den Hoff, Sebastian Thallmair, Markus Kowalewski, +2

Physical Chemistry Chemical Physics

Quantum DynamicControl TheoryEngineeringControl SystemsQuantum Computing +20

Martini 3 Coarse-Grained Force Field for Cholesterol

Luís Borges-Araújo, Ana C. Borges-Araújo, Tuǧba N. Öztürk, +11

Journal of Chemical Theory and Computation

Proteinlipid InteractionEngineeringMacromolecular ArchitectureBiochemistryFluid Mechanics +7

An Allosteric Pathway in Copper, Zinc Superoxide Dismutase Unravels the Molecular Mechanism of the G93A Amyotrophic Lateral Sclerosis-Linked Mutation

Paulo C. T. Souza, Sebastian Thallmair, ‪Siewert J. Marrink, +1

The Journal of Physical Chemistry Letters

Allosteric PathwayElectrostatic LoopProtein AssemblyMolecular BiologyRedox Biology +15

Unidirectional rotating molecular motors dynamically interact with adsorbed proteins to direct the fate of mesenchymal stem cells

Qihui Zhou, Jiawen Chen, Yafei Luan, +5

Science Advances

A locally activatable sensor for robust quantification of organellar glutathione

Sarah Emmert, Gianluca Quargnali, Sebastian Thallmair, +1

Nature Chemistry

Capturing Choline–Aromatics Cation−π Interactions in the MARTINI Force Field

Hanif M. Khan, Paulo C. T. Souza, Sebastian Thallmair, +4

Journal of Chemical Theory and Computation

Proteinlipid InteractionComputational ChemistryChemistryPeripheral Membrane BindingProtein Folding +15

Complete and incomplete spin transitions in 1D chain iron(<scp>ii</scp>) compounds

Toni Pfaffeneder, Sebastian Thallmair, Wolfgang Bauer, +1

New Journal of Chemistry

Magnetic PropertiesEngineeringSpin SystemsMagnetic ResonanceChemistry +23