Co-operative electrostatics for understanding crown ether hydration patterns

Current Science

Volumn 75, Issue 11, 1998, Pages 1162-1166

  Gadre, Shridhar R ^a   Pingale, Subhash S ^a  

^a UNIVERSITY OF PUNE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 4644373102     PISSN: 00113891     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (31)

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23. Murray, J. and Sen, K. D. (eds), Molecular Electrostatic Potentials: Theory and Applications, Elsevier, Amsterdam, 1996.
24. GAMESS - Schmidt, M. W., Baldridge, K. K., Boatz, J. A., Elbert, S. T., Gordon, M. S., Jensen, S., Koseki, S., Matsunaga, N., Niguyen, K. A., Su, S. J., Windus, T. L., Dupuis, M. and Montgomery, J. A., J. Comput. Chem., 1993, 4, 1347-1363;
25. GAUSSIAN 94: Frisch, M. J., Trucks, G. W., Schlegel, H. B., Gill, P. M. W., Johnson, B. G., Robb, M. A., Cheeseman, J. R., Keith, T., Peterson, G. A., Montgomery, J. A., Raghavachari, K., Al-Laham, M. A., Zakrzewski, V. G., Oritz, J. V., Foresman, J. B., Cioslowski, J., Stefanov, B. B., Nanayakkara, A., Challacombe, M., Peng, C. Y., Ayala, P. Y., Chen, W., Wong, M. W., Andres, J. L., Replogle, E. S., Gomperts, R., Martin, R. L., Fox, D. J., Binkley, J. S., Defrees, D. J., Baker, J., Stewart, J. J. P., Head-Gordon, M., Gonzalez, C. and Pople, J. A., GAUSSIAN Inc., Pittsburgh, PA, 1995.
26. A and ρ(r) denotes the molecular charge density. Negative value of V(r) provides information regarding electron-rich sites. The topographical analysis of this scalar field involves locating and characterizing the critical points (CPs), where the first-order partial derivatives of this field vanish. The nature of the function at these CPs is known by inspecting the signs of the eigenvalues of the respective Hessian matrix. These CPs are identified by the notation (rank, signature), where rank is number of nonzero eigenvalues of Hessian matrix, and signature is algebraic sum of the signs of the eigenvalues. The nondegenerate CPs of rank 3 could be any one of (3, + 3) (minimum), (3, - 3) (maximum) or saddles of the types (3, + 1) and (3, - 1).
27. The package UNIVIS developed by Gadre and coworkers; see Limaye, A., Dattawadkar, S., Inamdar, P. V. and Gadre, S. R., J. Mol. Graph., 1996, 14-19.
28. A, j respectively. The movement is constrained such that the van der Waals surfaces of A and B do not interpenetrate.
29. The FORTRAN program performing charge fitting to molecular electrostatic potentials was made available from C. Chipot, University De Nancy I, France. We thank Dr C. Chipot for supplying us this code. See also, Chipot, C., Ángyán, J. A., Ferenczy, G. G. and Scheraga, H. A., J. Phys. Chem., 1993, 97, 6628-6636.
30. Gadre, S. R. and Pundlik, S. S., J. Phys. Chem., 1997, B101, 3298-3303.
31. Pingale, S. S. and Gadre, S. R. To be published, 1998.