Analysis and application of potential energy smoothing and search methods for global optimization
Article Abstract:
A study was conducted to examine the use of potential energy smoothing and search techniques for the global energy optimization of molecular systems. The TINKER modeling software was utilized to perform experimental computations. Altered AMBER/OPLS and MM2 force fields were used to determine analytical solutions to a diffusion equation related to energy terms. Results indicated the effectiveness of using potential smoothing and search methods for global energy optimization on different complex problems associated with molecular systems.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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Stochastic path approach to compute atomically detailed trajectories: application to the folding of C peptide
Article Abstract:
A study was conducted to analyze the use of a new technique to calculate long-time molecular dynamics trajectories to examine the folding kinetics of C peptide. Algorithm filters high-frequency modes were modeled as Gaussian noise. The origin of the noise in the solution and how it can be determined from first principles was also examined. In addition, the problem of biophysical interest relating to the folding of C peptide was discussed.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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