A fragment based step-by-step strategy for determining the most stable conformers of biomolecules

作者：Li Hongbao; Lin Zijing^*; Luo Yi

来源：Chemical Physics Letters, 2014, 610: 303-309.

DOI：10.1016/j.cplett.2014.07.054

For biomolecules of increased size and flexibility, more efficient and reliable strategies are always needed to determine their stable low-energy conformers. Here, we propose a fragment based step-by-step strategy to search for the full conformational space of biomolecules. In this strategy, the molecule is divided into several fragments and each of them is systematically optimized in a step-by-step fashion. It can significantly reduce the computational cost without losing any accuracy as demonstrated by the conformer search of several representative di-/tri-/tetra-peptides. Such an approach will be very useful for finding the stable conformers of large biomolecules.

• 出版日期2014-8-28
• 单位中国科学技术大学