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Algorithms for Comparing Molecule Conformations
David Sehnal
Contents
• Motivation
• Algorithm– Outline– Optimal Translation– Quaternions– Optimal Rotation
• Implementation, Results & Applications
Motivation
• Three different conformations of cyclohexane (C6H12):
Motivation (cont.)
Algorithm Outline
• Given sequences
• And
• Find transformation
• So that is minimized.
Optimal translation
• Superimposes centroids
• By expanding the relation for RSMD we obtain:
Optimal rotation
• Assuming both structures are in centroid coordinates we need to minimize
• Expanding previous sum yields
• Which is minimized when is maximized.
Quaternions
• The quaternions are members of a non-commutative division algebra first invented by William Rowan Hamilton.
• Quaternion is a number with and
• The set of unit quaternions is isomorphic to set of rotation matrices in 3D space.
Optimal rotation (cont.)
The algorithm
Implementation
Results
Results (cont.)
Applications
• The implementation will be used in projects of Bioinformatics department in ANF Data
• Advantages– Source code available – Batch-friendly interface– Speed
Thank you for your attention.