Efficient and flexible algorithm for free energy calculations using the lambda-dynamics approach
Article Abstract:
A study was conducted to characterize an algorithm that computes free energies for multiple compounds either reporting quantitative results to a desired precision or a qualitative ranking. The WHAM equations for multiple reaction coordinates and at constant temperature were utilized to determine the best estimate of free energy. Experimental results indicated that the algorithm can effectively determine molecules supporting the most favorable binding affinities.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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Morphologies and bridging properties of graft copolymers
Article Abstract:
A real-space algorithm of self-consistent field theory is used to analyze the morphologies and bridging properties of graft copolymers in the bulk state in two dimensions. The position of graft points and the number of branches are the two key parameters for material design.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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Aggregate morphologies of amphiphilic graft copolymers in dilute solution studied by self-consistent field theory
Article Abstract:
A combination screening method based on the real-space implementation of self-consistent field theory which was developed to study the equilibrium micro-structures assembled by a graft copolymer in dilute solution in two-dimensional space is demonstrated.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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