Intrahelical Ion-Pairing Amino Acid Side Chain Conformational Analysis by Forcefield Calculations

計畫名稱:Intrahelical Ion-Pairing Amino Acid Side Chain Conformational Analysis by Forcefield Calculations

所屬單位:化學系

研究團隊:胜肽立體結構研究團隊

計畫主持人:陳平

資源需求:Accelrys Discovery Studio, C++

使用期間:2008/09~

研究主題:
Intrahelical Ion-Pairing Amino Acid Side Chain Conformational Analysis by Forcefield Calculations

研究內容概述:
Electrostatic interactions are important for stabilizing protein structures, and for protein-protein and protein-ligand recognition. These attractive electrostatic interactions involve positively charged amino acids (Lys, Arg) and negatively charged amino acids (Glu, Asp). Interestingly, these charged amino acids are all different in length. We are currently investigating the effect of side chain length of charged amino acids on protein electrostatic interactions. In particular, we are performing conformational analysis by forcefield calcualtions on intrahelical ion pairing interactions involving the charged amino acids with various lengths. The results for the natural amino acids will be compared to database survey studies to further support the conformational details. Importantly, the forcefield calculations on the non-natural amino acids will provide unique insight into the origin of the amino acid side chain length and will facilitate the design of charged functionalities with various linker lengths in molecules (such as drugs) to affect biological processes, and the development of environment-responsive materials.

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