Computer-Assisted Molecular

DB Boyd. Successes of computer-assisted molecular design. In KB Lipkowitz, DB Boyd, eds. Reviews in Computational Chemistry I. New York VCH, 1990, pp 355-372. 

Boyd DB. Profile of computer-assisted molecular design in industry. Quantum Chemistry Program Exchange (QCPE) Bulletin 1985 5 85-91. 

Computer-assisted molecular modeling (CAMM), 16 726 uses of, 16 728-757... 

Computer-assisted molecular modeling package, 10 331-333 Computer-assisted tomography (CAT), sodium iodide in, 22 827 Computer-automated image analysis, as a particle counting method, 18 146-149 Computer-controlled viscometers, 21 732 Computer controller, closed loop fuel metering system, 10 57 Computer control loop, components of, 20 677-678... 

Donald B. Boyd, Successes of Computer-Assisted Molecular Design. 

Van drie, J.H., Weininger, D., and Martin, Y.C. ALADDIN an integrated tool for computer-assisted molecular design and pharmacophore recognition from geometric, steric, and substructure searching of three-dimensional molecular structures./. Comput.-Aided Mol. Des. 1998, 3, 225-251. 

Contemporary computer-assisted molecular simulation methods and modern computer technology has contributed to the actual numerical calculation of solvent effects on chemical reactions and molecular equilibria. Classical statistical mechanics and quantum mechanics are basic pillars on which practical approaches are based. On top of these, numerical methods borrowed from different fields of physics and engineering and computer graphics techniques have been integrated into computer programs running in graphics workstations and modem supercomputers (Zhao et al., 2000). 

We determined the structure of human PNP by x-ray crystallography and used these results in combination with computer-assisted molecular modeling to design inhibitor candidates. We examined how well the shape and chemical... 

Visualization and analysis of structures, molecular properties (thermodynamics, reactivity, spectroscopy), and molecular interactions, based on a theoretical means for predicting the structures and properties of molecules and complexes (see computer-assisted molecular design). 

CONTENTS Introduction to the Series An Editor s Foreword, Albert Padwa. Preface, Bruce E. Maryanoff and Cynthia A. Maryanoff. Computer Assisted Molecular Design Related to the Protein Kinase C Receptor, Paul A. Wenderand Cynthia M. Cribbs. Chemistry and Biology of the Immunosuppressant (-)-FK-506, Ichiro Shinkai and Nolan H. Sigal. The Development of Ketorolac Impact on Pyrrole Chemistry and on Pain Therapy, Joseph M. Muchowski. Application of Silicon Chemistry in the Corticosteroid Field, Douglas A. Livingston. Hu-perzine A-A Possible Lead Structure in the Treatment of Alzheimers Disease, Alan P. Kozikowski, X.C, Tang and Israel Hanin. Mechanism-Based-Dual-Action Cephalosporins, Harry A. Albrecht and James G. Christenson. Some Thoughts on Enzyme Inhibitors and the Quiescent Affinity Label Concept, Mien Krantz Index. 

Donald B. Boyd, Successes of Computer-Assisted Molecular Design. Ernest R. Davidson, Perspectives on Ab Initio Calculations. 

Computational biochemistry and computer-assisted molecular modeling have rapidly become a vital component of biochemical research. Mechanisms of ligand-receptor and enzyme-substrate interactions, protein folding, protein-protein and protein-nucleic acid recognition, and de novo protein engineering are but a few examples of problems that may be addressed and facilitated by this technology. 

Shuji Tomoda, Basic Systems for Computer Assisted Molecular Design with Exercises, Kodansha, Tokyo, 1990. 

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