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Tuning the H 2 Production Activity of ToHydA by Molecular Simulation-Informed Protein Engineering2025 bioRxiv (Cold Spring Harbor Laboratory) preprint Energy Metalloenzymes and iron-sulfur proteins Open access
Chandan Kumar Das, Subhasri Ghosh, Shuvankar Naskar, Thomas Happe, Lars V. Schäfer
0citations -
Investigation on bitumen-epoxy interface in cold mixed epoxy bitumen using experimental observation and molecular dynamics simulation2021 Construction and Building Materials article Engineering Asphalt Pavement Performance Evaluation
Quan Liu, Gongying Ding, Zeyu Zhang, Chaoliang Fu, Markus Oeser
41citations -
Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation2020 Journal of Chemical Theory and Computation article Engineering Phase Equilibria and Thermodynamics Open access
Seyed Hossein Jamali, André Bardow, Thijs J. H. Vlugt, Othonas A. Moultos
70citations -
Impact of Cholesterol on the Stability of Monomeric and Dimeric Forms of the Translocator Protein TSPO: A Molecular Simulation Study2020 Molecules article Biochemistry, Genetics and Molecular Biology Lipid Membrane Structure and Behavior Open access
Zeineb Si Chaib, Alessandro Marchetto, Klevia Dishnica, Paolo Carloni, Alejandro Giorgetti, Giulia Rossetti
8citations -
Impact of Cholesterol on the Stability of Monomeric and Dimeric Forms of the Translocator Protein TSPO: a Molecular Simulation Study2020 Preprints.org preprint Biochemistry, Genetics and Molecular Biology Lipid Membrane Structure and Behavior Open access
Zeineb Si Chaib, Alessandro Marchetto, Klevia Dishnica, Paolo Carloni, Alejandro Giorgetti, Giulia Rossetti
4citations -
Density, zero shear viscosity and microstructure analysis of asphalt binder using molecular dynamics simulation2022 Construction and Building Materials article Engineering Asphalt Pavement Performance Evaluation
Guannan Li, Yiqiu Tan, Yongkang Fu, Pengfei Liu, Chaoliang Fu, Markus Oeser
39citations -
A general expression for the statistical error in a diffusion coefficient obtained from a solid‐state molecular‐dynamics simulation2023 Journal of Computational Chemistry article Materials Science Material Dynamics and Properties Open access
Adrian L. Usler, Dennis Kemp, Alexander Bonkowski, Roger A. De Souza
22citations -
Determining structure and action mechanism of LBF14 by molecular simulation2021 Journal of Biomolecular Structure and Dynamics article Biochemistry, Genetics and Molecular Biology Lipid Membrane Structure and Behavior
Florian Solbach, Austen Bernardi, Shivani Bansal, Madhu S. Budamagunta, Lukas Krep, Kai O. Leonhard, +3 more
2citations -
Molecular Simulation Study of CO2 Adsorption on Lanthanum-Based Metal Organic Framework2022 Russian Journal of Physical Chemistry A article Chemistry Metal-Organic Frameworks: Synthesis and Applications
Ilham Hutama Putra, Fayza Yulia, Ihsan Ahmad Zulkarnain, Rizky Ruliandini, Agustino Zulys, Takuya Mabuchi, +2 more
3citations