Molecular Driving Forces for Global Changes in Proteins and Nucleic Acids (A10)

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Association or external forces can lead to global conformational changes in proteins and DNA. Molecular dynamics (MD) simulations will be used to study the molecular driving forces for such conformational changes and how flexibility and stability are affected. MD-based enhanced sampling will be further developed to investigate the free energy landscape of global domain arrangements and to study the influence of ligand binding on such motions. Similar MD methods will be used to study DNA double strand formation/melting and how it is influenced by external forces as applied in single molecule experiments but also involved in replication, transcription and repair of DNA.