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Molecular Dynamics Simulations of CYP2E1
Medicinal Chemistry, 2012CYP2E1, as a member of the cytochrome P450s (CYPs) super-family, is in charge of six percent drug metabolism involving a diversity of drugs distinct in structures and chemical properties, such as alcohols, monocyclic compounds (e.g., acetaminophen, benzene, p-nitrophenol), bicyclic heterocycles (e.g., coumarin, caffeine) and even fatty acids.
Jue, Li +4 more
openaire +2 more sources
Molecular Dynamics Simulation of Nanoindentation
2004Molecular dynamics simulations are used to investigate the nucleation and dynamics of dislocations during nanoindentation of a (111) FCC plane. The core structure around the dislocation is visualized by coloring the atoms with deviating coordination number and its Burgers vector is automatically determined.
Michielsen, K +3 more
openaire +2 more sources
Application of Molecular Simulation Methods in Food Science: Status and Prospects
Journal of Agricultural and Food Chemistry, 2023Shiqi Xu, Guizhao Liang
exaly
Water in Nanopores and Biological Channels: A Molecular Simulation Perspective
Chemical Reviews, 2020Charlotte I Lynch +2 more
exaly
Molecular dynamics simulation of the interaction of food proteins with small molecules
Food Chemistry, 2023Xia Hu, Zhen Zeng, Fang Geng
exaly
Molecular dynamics simulations of friction
2000no ...
Chantrenne, Patrice +4 more
openaire +2 more sources