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The Fine Art of Preparing Membrane Transport Proteins for Biomolecular Simulations: Concepts and Practical Considerations by Shiref, Hana; Bergman, Shana; Clivio, Sophie; Sahai, Michelle A. is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.

What is The Fine Art of Preparing Membrane Transport Proteins for Biomolecular Simulations: Concepts and Practical Considerations about?

Molecular dynamics (MD) simulations have developed into an invaluable tool in bimolecular research, due to the capability of the method in capturing molecular events and structural transitions that describe the function as well as the physiochemical properties of biomolecular systems. Due to the progressive development of more efficient algorithms, expansion of the available computational resources, as well as the emergence of more advanced methodologies, the scope of computational studies has increased vastly over time. We now have access to a multitude of online databases, software packages, larger molecular systems and novel ligands due to the phenomenon of emerging novel psychoactive substances (NPS). With so many advances in the field, it is understandable that novices will no doubt find it challenging setting up a protein-ligand system even before they run their first MD simulation. These initial steps, such as homology modelling, ligand docking, parameterization, protein preparation and membrane setup have become a fundamental part of the drug discovery pipeline, and many areas of biomolecular sciences benefit from the applications provided by these technologies. However, th

Who reads The Fine Art of Preparing Membrane Transport Proteins for Biomolecular Simulations: Concepts and Practical Considerations?

Author

Shiref, Hana; Bergman, Shana; Clivio, Sophie; Sahai, Michelle A.

Publisher

Elsevier Science; Elsevier ; Elsevier Inc.; Elsevier BV (ISSN 1046-2023)

Published

2020

Language

EN

Field

Biochemistry, Genetics and Molecular Biology (Life Sciences)