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Molecular dynamics simulations of metalloproteins
Current Opinion in Chemical Biology, 2003Molecular dynamics simulations are now commonly applied to metalloproteins, despite the challenges introduced by the presence of metal ions. Force field parameters are nowadays available also for these 'exotic' atoms and several biological systems have been successfully studied.
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Integrating Molecular Docking and Molecular Dynamics Simulations
2019Computational methods, applied at the early stages of the drug design process, use current technology to provide valuable insights into the understanding of chemical systems in a virtual manner, complementing experimental analysis. Molecular docking is an in silico method employed to foresee binding modes of small compounds or macromolecules in contact
Lucianna H S, Santos +2 more
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Molecular dynamics simulations of biomembrane models
Biospectroscopy, 1997A molecular force field dedicated to molecular dynamics simulation of biomembranes was developed. It was parameterized on model compounds related to phospholipids and was able to reproduce at the same time structures, energies, and vibrational spectra. Cross terms in the potential energy function were introduced by solving the redundancy problem among ...
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Molecular dynamics simulations of friction
2000no ...
Chantrenne, Patrice +4 more
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Application of Molecular Dynamics Simulations in the Analysis of Cyclodextrin Complexes
International Journal of Molecular Sciences, 2021Łukasz Szeleszczuk +2 more
exaly