题目： In Silico Biomolecular Studies: Single-Stage Experiments vs Multiscale Approaches

　　报告人：Nevena Ilieva 教授

　　时  间：2017年10月19日(周四)下午3:30-4:30

　　地  点：7003全讯入口 中心教学楼610

　　摘要：

　　In silico studies of biological molecules face the problem of sampling quality due to the systems size (in atom numbers), the time scale of the investigated processes and the admissible computational time step. Advances in hardware alone are incapable of resolving this problem and the efforts are oriented towards sampling techniques enhancements, multilevel system representations and development of multistage and multiscale methods through synergistic protocols from complementary approaches.  

　　By building on complementarity of deterministic and stochastic approaches, we developed a computationally effective multiscale method for in silico investigation of structure and dynamics of proteins, with a subatomic precision of the reconstruction protocol. In the present talk, I address the sampling efficiency of the newly developed method, on the example of the “hydrogen atom of Molecular Dynamics” – the villin headpiece C-terminal subdomain VHP35. The reference is a 125-microsecond trajectory, obtained at the dedicated supercomputer ANTON and provided to us by D.E. Shaw Research, NY.

　　简介：

　　Dr. Nevena Ilieva is a mathematical physicist, working in the field of theoretical and mathematical biology, and in particular, on supercomputing applications in molecular biology and biomedicine. After graduating in nuclear physics from Sofia University “St. Kl. Ohridski” (Bulgaria), she obtained a PhD in theoretical and mathematical physics at the Joint Institute for Nuclear Research (JINR) – Dubna (Russia). While a Post-Doc and Research Associate at the Institute for Theoretical Physics of Vienna University and at Erwin Schrödinger International Institute for Mathematical   Physics (ESI) in Vienna (Austria), she worked with Walter Thirring, author of the famous Thirring model. Dr. N. Ilieva is Associate Professor at the Institute for Information and Communication Technologies of Bulgarian Academy of Sciences and Vice-President of Bulgarian National Center for Supercomputing Applications, author and co-author of 90 research articles in quantum field theory, mathematical physics, mathematical biology and supercomputing. In the field of mathematical biology, she has successful long-year collaborations with Vienna Medical University, Uppsala University, Geneva University, and BIT.

　　联系方式：7003全讯入口办公室 （68911355）

　　邀请人： Antti Niemi、何建锋

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