화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.101, No.33, 5926-5930, 1997
Structure optimization combining soft-core interaction functions, the diffusion equation method, and molecular dynamics
Smoothing the potential energy surface for structure optimization is a general and commonly applied strategy. We propose a combination of soft-core potential energy functions and a variation of the diffusion equation method to smooth potential energy surfaces, which is applicable to complex systems such as protein structures; The performance of the method was demonstrated by comparison with simulated annealing using the refinement of the undecapeptide Cyclosporin A as a test case. Simulations were repeated many times using different initial conditions and structures since the methods are heuristic and results are only meaningful in a statistical sense.