Novel treatment of conformational flexibility using interval analysis
A revolutionary new flexible conformational search technique is presented together with its application to geometrical docking. The algorithm is guaranteed to find all (even an infinite number of) solutions in a continuous manner. Examples are given using 2-(4'-amidinophenyl)pyruvate (APPA) docked to trypsin. Other potential applications are briefly discussed.
Szabo
Z
ICAMS, School of Chemistry, University of Leeds, U.K.
Vargyas
M
Johnson
AP