Segmental analysis of molecular surface electrostatic potentials: Application to enzyme inhibition

Journal of Molecular Modeling

Volumn 9, Issue 2, 2003, Pages 77-83

  Brinck, Tore ^a   Jin, Ping ^b   Ma, Yuguang ^b   Murray, Jane S ^b   Politzer, Peter ^b  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^b UNIVERSITY OF NEW ORLEANS   (United States)

Author keywords

Enzyme inhibition; Molecular surface electrostatic potentials; Segmental analysis

Indexed keywords

AMINOGUANIDINE; AMINOGUANIDINE DERIVATIVE; ANILIDE; CARBOXANILIDE DERIVATIVE; GUANIDINE DERIVATIVE; PROTEINASE; RNA DIRECTED DNA POLYMERASE INHIBITOR; UNCLASSIFIED DRUG;

ANALYTIC METHOD; ANTIVIRAL ACTIVITY; ARTICLE; CONTROLLED STUDY; CORRELATION ANALYSIS; DRUG STRUCTURE; ELECTRICITY; ENZYME INHIBITION; HUMAN IMMUNODEFICIENCY VIRUS; MOLECULAR INTERACTION; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE ANALYSIS; STRUCTURE ANALYSIS;

ALGORITHMS; BINDING SITES; CARBOXIN; CYANIDES; ELECTROSTATICS; GUANIDINES; HIV PROTEASE; HIV PROTEASE INHIBITORS; HIV-1 REVERSE TRANSCRIPTASE; HUMANS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTEIN BINDING; REVERSE TRANSCRIPTASE INHIBITORS; STRUCTURE-ACTIVITY RELATIONSHIP;

HUMAN IMMUNODEFICIENCY VIRUS;

EID: 0141941537     PISSN: 16102940     EISSN: None     Source Type: Journal    
DOI: 10.1007/S00894-002-0111-Z     Document Type: Article

References (36)

1. Scrocco E, Tomasi J (1973) Top Curr Chem 42:95
2. Scrocco E, Tomasi J (1978) Adv Quantum Chem 11:115-193
3. Politzer P, Daiker KC (1981) In: Deb BM (ed) The force concept in chemistry. Van Nostrand Reinhold, New York, chapter 6
4. Politzer P, Truhlar DG (eds) (1981) Chemical applications of atomic and molecular electrostatic potentials. Plenum, New York
5. Politzer P, Laurence PR, Jayasuriya K (1985) Env Health Persp 61:191-202
6. Politzer P, Murray JS (1991) In: Lipkowitz KB, Boyd DB (eds) Reviews in computational chemistry, vol 2. VCH, New York, chapter 7
7. Naray-Szabo G, Ferenczy GG (1995) Chem Rev 95:829-847
8. Murray JS, Sen K (eds) (1996) Molecular electrostatic potentials: concepts and applications. Elsevier, New York
9. Murray JS, Politzer P (1998) In: Sapse A-M (ed) Molecular orbital calculations for biological systems. Oxford University Press, New York, chapter 3
10. Murray JS, Politzer P (2002) In: Carloni P, Alber F (eds) Medicinal quantum chemistry. Wiley-VCH, Weinheim, in press
11. Brinck T, Murray JS, Politzer P (1993) Int J Quantum Chem 48:73-88
12. Murray JS, Politzer P (1998) In: Parkanyi C (ed) Theoretical organic chemistry. Elsevier, Amsterdam, ch 7
13. Politzer P, Murray JS, Concha MC (2002) Int J Quantum Chem 88:19-27
14. Du Q, Arteca GA (1996) J Comput Chem 17:1258-1268
15. Brickmann J, Exner T, Keil M, Marhofer R, Moeckel G (1998) In: Schleyer PvR (ed) Encyclopedia of computational chemistry, vol 3. Wiley, New York, p 1678
16. Connolly ML (1998) In: Schleyer PvR (ed) Encyclopedia of computational chemistry, vol 3. Wiley, New York, p 1698
17. Bader RFW, Carroll MT, Cheeseman JR, Chang C (1987) J Am Chem Soc 109:7968-7979
18. Murray JS, Politzer P (1992) J Chem Res, Synop 110-111
19. Taft RW, Murray JS (1994) In: Politzer P, Murray JS (eds) Quantitative treatments of solute/solvent interactions. Elsevier, Amsterdam, chapter 3
20. Hagelin H, Murray JS, Brinck T, Berthelot M, Politzer P (1995) Can J Chem 73:483-488
21. Murray JS, Politzer P (1994) In: Murray JS, Politzer P (eds) Quantitative treatments of solute/solvent interactions. Elsevier, Amsterdam, chapter 8
22. Murray JS, Brinck T, Lane P, Paulsen K, Politzer P (1994) J Mol Struct (Theochem) 307:55-64
23. Murray JS, Politzer P (1998) J Mol Struct (Theochem) 425:107-114
24. Politzer P, Murray JS (1999) Trends Chem Phys 7:157-168
25. Politzer P, Murray JS (2001) Fluid Phase Equil 185:129-137
26. SAS, SAS Institute, Cary, NC 27511, USA
27. Fauci AS (1988) Science 239:617-622
28. Garg R, Gupta SP, Gao H, Babu MS, Debnath AK, Hansch C (1999) Chem Rev 99:3525-3601
29. Kohl NE, Emini EA, Schleif WA, Davis LJ, Heimbach JC, Dixon RAF, Skolnick EM, Sigal IS (1988) Proc Natl Acad Sci USA 85:4686-4690
30. Peng C, Ho BK, Chang TW, Chang NT (1989) J Virol 63:2550-2556
31. Gonzalez OG, Murray JS, Peralta-Inga Z, Politzer P (2001) Int J Quantum Chem 83:115-121
32. Politzer P, Murray JS, Peralta-Inga Z (2001) Int J Quantum Chem 85:676-684
33. Murray JS, Brinck T, Grice ME, Politzer P (1992) J Mol Struct (Theochem) 256:29-45
34. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA, Stratman RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Baboul AG, Stefanov BB, Liu C, Liashenko A, Piskorz P, Komaromi, I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill PMW, Johnson BG, Chen W, Wong MW, Andres JL, Gonzales C, Head-Gordon M, Replogle ES, Pople JA (1998) Gaussian 98. Gaussian, Pittsburgh Pa.
35. Francl MM, Hout RF, Hehre WJ (1984) J Am Chem Soc 106:563-570
36. Arteca GA, Grant ND (1999) J Comput-Aided Mol Des 13:315-324