Abstract
A theoretical study of the hydration of the model compound of collagen, poly(Gly-Pro-Pro), has been carried out using empirical potential energy functions. The optimum locations and binding energies of water molecules bound to the model compound have been determined by minimizing the interaction energy. The stabilization energy due to the presence of water in the first hydration shell has been evaluated by comparing the internal interaction energies between the different groups of the model compound in its non-hydrated and hydrated states. The different energy components contributing to the overall stabilization are determined and discussed.
Collagen의 model compound인 poly(Gly-Pro-Pro)의 수화에 관해서 empirical ppotential energy 함수를 사용하여 이론적으로 연구하였다. 물 분자와 model compound 간의 상호작용 energy를 최소화시켜서 물 분자들의 위치와 결합 energies를 계산하였다. 다음에는 일차수화층에 물이 붙음으로써 생기는 안정화 energy를 계산하고, 전체 안정화에 기여하는 여러 energy components의 기여도에 대해 논의하였다.