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

缔合或外力可以导致蛋白质和DNA的全局构象变化。分子动力学（MD）模拟将用于研究分子驱动力的构象变化，以及如何灵活性和稳定性的影响。基于MD的增强采样将进一步发展，以调查全球域安排的自由能景观，并研究配体结合对这种运动的影响。类似的MD方法将用于研究DNA双链形成/解链以及它如何受到单分子实验中施加的外力的影响，但也涉及DNA的复制、转录和修复。

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.