Metalloproteins and metalloenzymes are routinely investigated via molecular dynamics simulations despite the challenges due to the presence of metal ions. Force field parameters are nowadays readily available for numerous metal ions to describe the metal-ligand interactions. The application of simulation methods to such metal-containing biomolecular systems for the evaluation of their structural and dynamical properties, as well as a number of other properties, is limited due to diverse nature of metal-ligand interaction, and this issue is often insurmountable using the reported parameters for metal ions involved in different coordination environments.
Molecular dynamics methods are the major platform for gaining insights into such complex biological molecules. This can be achieved by using new and robust force field parameters for the metal ions in those biological molecules, since theoretical investigation based on molecular dynamics simulations requires well-constructed and validated force field parameters to describe the metal-ligand interactions. Moreover, evaluation of different properties of these systems is a significant step that paves the way for the discovery and development of inhibitors against physiological disorders resulting in their malfunctions. The aim of this Research Topic is to become the reference point for research concerning the evaluation of the structural and dynamical properties of metalloproteins and metalloenzymes via molecular dynamics simulations.
We welcome submissions of Original Research and Review articles, in themes including, but not limited to:
• Development and application of new force field parameters for metal ions involved in the coordination to different ligands including amino acids
• Evaluation of the structural and dynamical properties of novel metalloproteins and metalloenzymes that have not been reported extensively so far
• Free energy calculations of the association of metal ions in protein environment as well as the binding of inhibitor to these metal containing systems
• Application of advanced molecular dynamics approaches for the investigation of metalloproteins and metalloenzymes
Metalloproteins and metalloenzymes are routinely investigated via molecular dynamics simulations despite the challenges due to the presence of metal ions. Force field parameters are nowadays readily available for numerous metal ions to describe the metal-ligand interactions. The application of simulation methods to such metal-containing biomolecular systems for the evaluation of their structural and dynamical properties, as well as a number of other properties, is limited due to diverse nature of metal-ligand interaction, and this issue is often insurmountable using the reported parameters for metal ions involved in different coordination environments.
Molecular dynamics methods are the major platform for gaining insights into such complex biological molecules. This can be achieved by using new and robust force field parameters for the metal ions in those biological molecules, since theoretical investigation based on molecular dynamics simulations requires well-constructed and validated force field parameters to describe the metal-ligand interactions. Moreover, evaluation of different properties of these systems is a significant step that paves the way for the discovery and development of inhibitors against physiological disorders resulting in their malfunctions. The aim of this Research Topic is to become the reference point for research concerning the evaluation of the structural and dynamical properties of metalloproteins and metalloenzymes via molecular dynamics simulations.
We welcome submissions of Original Research and Review articles, in themes including, but not limited to:
• Development and application of new force field parameters for metal ions involved in the coordination to different ligands including amino acids
• Evaluation of the structural and dynamical properties of novel metalloproteins and metalloenzymes that have not been reported extensively so far
• Free energy calculations of the association of metal ions in protein environment as well as the binding of inhibitor to these metal containing systems
• Application of advanced molecular dynamics approaches for the investigation of metalloproteins and metalloenzymes
