Our research interest is in the field of muscle contraction starting from first principles and applying Molecular Dynamics (MD) techniques. There are two, more specific, topics that we will be persuading, at first: 1. elastic properties of myosin II coiled coil tail, with special emphasis on S2 subdomain and 2. acto-myosin complex and contractile circle.
Elastic properties of S2: It is well known that for the proper function of muscle contraction, there must be an elastic component involved in the process. What is not known is where exactly that elastic element is located. The primary goal of our study is to estimate elastic properties of S2 subdomain (possible candidate for major elastic element) using MD simulations and techniques of normal mode analysis. S2 is highly flexible, so there are no crystal structures available for the whole S2 domain; the first step in our study will be modeling of long S2 sequences, coming form different species and types of muscle. It is of particular interest to compare stabilities of different myosin isoforms and to connect it with particular structural (sequence) features.
Acto-myosin complex: Determination of accurate potential energy surfaces (energy landscape) for the complex process of muscle contraction is of crucial interest for further development of reliable models of actin-myosin interaction cycle. Determination of relevant interactions on the actin-myosin boundary will be undertaken, with the special emphasis on the treatment of electrostatic interaction. As the long term goal detailed mapping of the coupling between mechanical and chemical (hydrolysis of ATP) steps during the process of muscle contraction will be investigated.
