Sebastian Thallmair
Sebastian Thallmair
Frankfurt Institute for Advanced Studies
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Martini 3: a general purpose force field for coarse-grained molecular dynamics
PCT Souza, R Alessandri, J Barnoud, S Thallmair, I Faustino, ...
Nature methods 18 (4), 382-388, 2021
Pitfalls of the Martini model
R Alessandri, PCT Souza, S Thallmair, MN Melo, AH De Vries, SJ Marrink
Journal of chemical theory and computation 15 (10), 5448-5460, 2019
Protein–ligand binding with the coarse-grained Martini model
PCT Souza, S Thallmair, P Conflitti, C Ramírez-Palacios, R Alessandri, ...
Nature communications 11 (1), 3714, 2020
Optimal control theory–closing the gap between theory and experiment
P von den Hoff, S Thallmair, M Kowalewski, R Siemering, ...
Physical Chemistry Chemical Physics 14 (42), 14460-14485, 2012
Unidirectional rotating molecular motors dynamically interact with adsorbed proteins to direct the fate of mesenchymal stem cells
Q Zhou, J Chen, Y Luan, PA Vainikka, S Thallmair, SJ Marrink, BL Feringa, ...
Science advances 6 (5), eaay2756, 2020
Molecular dynamics simulations in photosynthesis
N Liguori, R Croce, SJ Marrink, S Thallmair
Photosynthesis research 144 (2), 273-295, 2020
The Interplay of Nuclear and Electron Wavepacket Motion in the Control of Molecular Processes: A Theoretical Perspective
S Thallmair, R Siemering, P Kölle, M Kling, M Wollenhaupt, T Baumert, ...
Molecular Quantum Dynamics, 213-248, 2014
Complete and incomplete spin transitions in 1D chain iron (ii) compounds
TM Pfaffeneder, S Thallmair, W Bauer, B Weber
New Journal of Chemistry 35 (3), 691-700, 2011
An allosteric pathway in copper, zinc superoxide dismutase unravels the molecular mechanism of the G93A amyotrophic lateral sclerosis-linked mutation
PCT Souza, S Thallmair, SJ Marrink, R Mera-Adasme
The journal of physical chemistry letters 10 (24), 7740-7744, 2019
Cholesterol flip-flop impacts domain registration in plasma membrane models
S Thallmair, HI Ingólfsson, SJ Marrink
The journal of physical chemistry letters 9 (18), 5527-5533, 2018
Lipid fingerprints and cofactor dynamics of light-harvesting complex II in different membranes
S Thallmair, PA Vainikka, SJ Marrink
Biophysical journal 116 (8), 1446-1455, 2019
Controlling photorelaxation in uracil with shaped laser pulses: A theoretical assessment
D Keefer, S Thallmair, S Matsika, R de Vivie-Riedle
Journal of the American Chemical Society 139 (14), 5061-5066, 2017
Capturing Choline–Aromatics Cation− π Interactions in the MARTINI Force Field
HM Khan, PCT Souza, S Thallmair, J Barnoud, AH De Vries, SJ Marrink, ...
Journal of chemical theory and computation 16 (4), 2550-2560, 2020
A comprehensive microscopic picture of the benzhydryl radical and cation photogeneration and interconversion through electron transfer
CF Sailer, S Thallmair, BP Fingerhut, C Nolte, J Ammer, H Mayr, I Pugliesi, ...
ChemPhysChem 14 (7), 1423-1437, 2013
Ion‐Pairing of Phosphonium Salts in Solution: C H⋅⋅⋅ Halogen and C H⋅⋅⋅ π Hydrogen Bonds
J Ammer, C Nolte, K Karaghiosoff, S Thallmair, P Mayer, ...
Chemistry–A European Journal 19 (43), 14612-14630, 2013
Nonconverged Constraints Cause Artificial Temperature Gradients in Lipid Bilayer Simulations
S Thallmair, M Javanainen, B Fábián, H Martinez-Seara, SJ Marrink
The Journal of Physical Chemistry B 125 (33), 9537-9546, 2021
Computational Redesign of an ω-Transaminase from Pseudomonas jessenii for Asymmetric Synthesis of Enantiopure Bulky Amines
Q Meng, C Ramírez-Palacios, N Capra, ME Hooghwinkel, S Thallmair, ...
ACS catalysis 11 (17), 10733-10747, 2021
Design of specially adapted reactive coordinates to economically compute potential and kinetic energy operators including geometry relaxation
S Thallmair, MK Roos, R de Vivie-Riedle
The Journal of Chemical Physics 144 (23), 2016
Quantum dynamics in an explicit solvent environment: A photochemical bond cleavage treated with a combined QD/MD approach
S Thallmair, JPP Zauleck, R de Vivie-Riedle
Journal of chemical theory and computation 11 (5), 1987-1995, 2015
Quantum dynamics of a photochemical bond cleavage influenced by the solvent environment: a dynamic continuum approach
S Thallmair, M Kowalewski, JPP Zauleck, MK Roos, R de Vivie-Riedle
The journal of physical chemistry letters 5 (20), 3480-3485, 2014
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