Tripos Associates, Inc

All molecular modeling studies were performed with the multifaceted molecular modeling software package SYBYL (Tripos Associates Inc., St. Louis, MO). 

From a procedural standpoint, the start and stop residues of each of the seven helices was first identified by hydropathy analysis by using Kyte-Doolittle19 hydropathy indices. Each of the seven helices was then built individually, essential hydrogens were added, and the peptides were minimized with the Kollman United Atoms force field within the Sybyl software suite (Tripos Associates, Inc.). Typically, steepest descent was used initially as the minimization method (25-50... 

Acknowledgments. We gratefully acknowledge the UK Science and Engineering Research Council, the Lister Institute, the Wellcome Trust and Tripos Associates Inc. for hardware and support. PJA is a Royal Society University Research Fellow. The Krebs Institute is a designated centre of the SERC Biomolecular Science. We are very grateful to Andrew Brint, Eleanor Mitchell, Helen Grindley, Elizabeth Ujah, Julie Park, Kiran Kumar and Amanda Mackenzie, all of whom have made contributions to this work. 

Sybyl Molecular Modelling Software, Tripos Associates inc., St Louis MO, USA... 

HQSAR A New, Highly Predictive QSAR Technique, Ver. 1.0, Tripos Technical Notes, Tripos Associates, Inc., 1699 S Hanley Road, Suite 303, St. Louis, MO, http //WWW. tripos.com/products /hqsar.html. 

Unity Chemical Information Software, Tripos Associates, Inc., 1699 S Hanley Road, Suite 303, St. Louis, MO. 

UNITY-3DB The Tripos Associates Inc., USA provided also a database searching system that would enable the medicinal chemist to have an easy access to the utility in designing novel compounds based upon the versatality of enormous available and considerable functional characteristic features of such entities. 

For those with an interest in true 3-D structures, we have also a number of user-friendly molecular modeling packages available on our system, among them SYBYL, from Tripos Associates, Inc., and Macromodel, from Prof. Clark Still, Columbia University. Both can be accessed via the Versaterm Pro emulation software on the Macintosh, as well as from intermediate and high-performance workstations like the NEC-APC and the Evans and Sutherland PS-300. These specialist packages are maintained by our Drug Design department, who help out users with the specifics of the software. 

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