2023 - Publications

Toward a structural identification of metastable molecular conformations
Simon Lemcke, Jörn H. Appeldorn, Michael Wand, Thomas Speck
J. Chem. Phys. 21 September 2023; 159 (11): 114105
see publication

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Stabilizing α-Helicity of a Polypeptide in Aqueous Urea: Dipole Orientation or Hydrogen Bonding?
Luis A. Baptista, Yani Zhao, Kurt Kremer, Debashish Mukherji, and Robinson Cortes-Huerto
ACS Macro Lett. 2023, 12, XXX, 841–847
see publication

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Enhanced Sampling Methods for Molecular Dynamics Simulations
Jérôme Hénin, Tony Lelièvre, Michael R. Shirts, Omar Valsson, and Lucie Delemotte
Living Journal of Computational Molecular Science, 4(1), 1583 (2023)
see publication

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Sampling rare event energy landscapes via birth-death augmented dynamics
Benjamin Pampel, Simon Holbach, Lisa Hartung, and Omar Valsson
Phys. Rev. E 107, 024141 (2023)
see publication

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Stability, Speed, and Constraints for Structural Coarse-Graining in VOTCA
Marvin P. Bernhardt, Martin Hanke, and Nico F.A. van der Vegt
Journal of Chemical Theory and Computation (2023)
see publication

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