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A new procedure for exact ring closure
Authors:M. D. Di Benedetto  P. Lucibello  A. L. Sangiovanni‐Vincentelli  K. Yamaguchi
Abstract:An algorithm is presented that very efficiently generates all feasible values for the six torsions constrained by the condition of ring closure. Furthermore, the algorithm is straightforward to implement, thus providing an alternative to the more common and less efficient conformational search technique of breaking the ring and rejecting trial conformers with an unacceptable length for the broken bond. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 870–881, 2000
Keywords:conformational search  ring closure  inverse kinematics  cycloheptadecane  cyclododecane
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