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Phase Relations between Temperature-Induced Phase Transition, Hysteresis and Bending Strain in an Elastically Flexible Molecular Crystal2026 Crystal Growth & Design article Chemistry Crystallography and molecular interactions Open access
Somnath Dey, Hans Gildenast, S. Nandi, Branislav Viliam Hakala, Hend Shahed, Andrzej Grzechnik, +8 more
0citations -
Memprot.GPCR-ModSim: modelling and simulation of membrane proteins in a nutshell2024 Bioinformatics article Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling Open access
Remco L. van den Broek, Xabier Bello, Rebecca V Küpper, Gerard J. P. van Westen, Willem Jespers, Hugo Gutiérrez‐de‐Terán
5citations -
Ether-enhanced ionic liquid electrolyte enables robust interphase and fast kinetics for high-voltage LiNi0.5Mn1.5O42026 Journal of Energy Storage article Engineering Advanced Battery Materials and Technologies Open access
Yuanbo Chen, Kai Yao, Wei Qin, Christian Rodenbücher, Jiangshui Luo, Carsten Korte
4citations -
Impact of Phosphorylation on the Physiological Form of Human alpha-Synuclein in Aqueous Solution2023 bioRxiv (Cold Spring Harbor Laboratory) preprint Medicine Parkinson's Disease Mechanisms and Treatments Open access
Emile De Bruyn, Anton Emil Dorn, Giulia Rossetti, Claudio O. Fernández, Tiago F. Outeiro, Jörg Bernhard Schulz, +1 more
2citations -
How Does Surface Charge Engineering of Bacillus subtilis Lipase A Improve Ionic Liquid Resistance? Lessons Learned from Molecular Dynamics Simulations2022 ACS Sustainable Chemistry & Engineering article Biochemistry, Genetics and Molecular Biology Enzyme Catalysis and Immobilization
Subrata Pramanik, Haiyang Cui, Gaurao V. Dhoke, Can Bora Yildiz, Markus Vedder, Karl‐Erich Jaeger, +2 more
31citations -
Polar Substitutions on the Surface of a Lipase Substantially Improve Tolerance in Organic Solvents2022 ChemSusChem article Biochemistry, Genetics and Molecular Biology Enzyme Catalysis and Immobilization Open access
Haiyang Cui, Markus Vedder, Lingling Zhang, Karl‐Erich Jaeger, Ulrich Schwaneberg, Mehdi D. Davari
40citations -
Mechanism of Calcium Permeation in a Glutamate Receptor Ion Channel2023 Journal of Chemical Information and Modeling article Neuroscience Neuroscience and Neuropharmacology Research Open access
Florian Karl Schackert, Johann Biedermann, Saeid Abdolvand, Sonja Minniberger, Chen Song, Andrew J.R. Plested, +2 more
24citations -
Benchmarking short-range machine learning potentials for atomistic simulations of metal/electrolyte interfaces2026 arXiv (Cornell University) preprint Materials Science Machine Learning in Materials Science Open access
Lucas B. T. de Kam, Jiaxin Zhu, Ankit Mathanker, Katharina Doblhoff-Dier, Nitish Govindarajan
1citations -
The std2 package: A computationally efficient program to calculate molecular response properties and excited states using simplified quantum chemistry methods2026 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access
Pierre Beaujean, Axel Liger, Arya Satisha, Marilù G. Maraldi, Christoph Bannwarth, Marc de Wergifosse
1citations