Continuing improvements in computational hardware, simulation methodology, molecular mechanics force fields, and software implementation have greatly increased the impact of biomolecular simulation methods on structure based drug discovery projects.  We will discuss the use of molecular dynamics simulations in a number of key applications: elucidation of active site water structure and thermodynamics, calculation of the structure and binding affinity of protein-ligand complexes, and assessment of the energy landscape of kinase structures.  Validation of the accuracy and robustness of the calculations, along with a description of the successful utilization of these methods in industrial projects, will be highlighted.

Use of molecular dynamics simulations in structure based drug discovery

253rd National Meeting (2017)

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