A new procedure for exact ring closure

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

[1]  J. T. Ngo,et al.  Pseudosystematic Conformational Search. Application to Cycloheptadecane , 1997 .

[2]  F. A. Neugebauer,et al.  Electrochemical oxidation and structural changes of 5,6-dihydrobenzo[c]cinnolines , 1996 .

[3]  T. Halgren.  Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94 , 1996, J. Comput. Chem..

[4]  N. Nakajima,et al.  Synthetic studies of 18-membered anti-tumor macrolide, tedanolide. Computer-aided conformational design of a seco-acid derivative for efficient macrolactonization , 1996 .

[5]  Saul Wolfe,et al.  A COMPREHENSIVE APPROACH TO THE CONFORMATIONAL ANALYSIS OF CYCLIC COMPOUNDS , 1994 .

[6]  Carme Torras,et al.  Solving multiloop linkages with limited-range joints , 1994 .

[7]  J. Kunz,et al.  Cyclosporin A, FK506 and rapamycin: more than just immunosuppression. , 1993, Trends in biochemical sciences.

[8]  A. K. Ghose,et al.  Conformational searching methods for small molecules. I. Study of the sybyl search method , 1993, J. Comput. Chem..

[9]  Martin R. Saunders,et al.  Stochastic searches for lactone and cycloalkene conformers , 1993, J. Comput. Chem..

[10]  W. Clark Still,et al.  An unbounded systematic search of conformational space , 1991 .

[11]  G. Chang,et al.  Macromodel—an integrated software system for modeling organic and bioorganic molecules using molecular mechanics , 1990 .

[12]  Martin Saunders,et al.  Conformations of cycloheptadecane. A comparison of methods for conformational searching , 1990 .

[13]  Eiji Osawa,et al.  Corner flapping: a simple and fast algorithm for exhaustive generation of ring conformations , 1989 .

[14]  G. Chang,et al.  An internal-coordinate Monte Carlo method for searching conformational space , 1989 .

[15]  Klaus Gubernator,et al.  Generic shapes for the conformation analysis of macrocyclic structures , 1988 .

[16]  A E Howard,et al.  An analysis of current methodologies for conformational searching of complex molecules. , 1988, Journal of medicinal chemistry.

[17]  W. C. Still,et al.  The multiple minimum problem in molecular modeling. Tree searching internal coordinate conformational space , 1988 .

[18]  Stephen R. Wilson,et al.  Conformational Analysis of Flexible Molecules: Location of the Global Minimum Energy Conformation by the Simulated Annealing Method , 1988 .

[19]  Francis L. Merat,et al.  Introduction to robotics: Mechanics and control , 1987, IEEE J. Robotics Autom..

[20]  Nobuhiro Go.  Conformational entropy of ring polymers , 1986 .

[21]  Robert E. Bruccoleri,et al.  Chain closure with bond angle variations , 1985 .

[22]  D. V. D. Helm,et al.  Tedanolide: a potent cytotoxic macrolide from the Caribbean sponge Tedania ignis , 1984 .

[23]  Harold A. Scheraga,et al.  Calculation of the Conformation of cyclo-Hexaglycyl. 2. Application of a Monte-Carlo Method , 1978 .

[24]  Norman L. Allinger,et al.  Conformational analysis. 130. MM2. A hydrocarbon force field utilizing V1 and V2 torsional terms , 1977 .

[25]  N. Go,et al.  Ring Closure and Local Conformational Deformations of Chain Molecules , 1970 .