kD TREE AND ENVELOPE TO IMPROVE IDENTIFICATION OF NEAREST ATOMS

A method and apparatus for performing a molecular modeling simulation is disclosed. The simulation may be configured to store the position of atoms for a first and second molecule in a first and a second kd-tree. The simulation may also generate an envelope that contains all atoms of the second mole...

Ausführliche Beschreibung

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Bibliographische Detailangaben
Hauptverfasser:	PANG YUAN-PING, PINNOW KURT WALTER, WALLENFELT BRIAN PAUL
Format:	Patent
Sprache:	eng
Schlagworte:	ANALOGUE COMPUTERS CALCULATING COMPUTING COUNTING INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS PHYSICS
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Beschreibung
Zusammenfassung:	A method and apparatus for performing a molecular modeling simulation is disclosed. The simulation may be configured to store the position of atoms for a first and second molecule in a first and a second kd-tree. The simulation may also generate an envelope that contains all atoms of the second molecule, parse the kd-tree generated for the first molecule to identify atoms of the first molecule within the kd-tree of that are within the envelope. For each such atom, the simulation may search the kd-tree generated for the second molecule to identify corresponding nearest atom of the second molecule.