Method for smoothing the boundaries of the van der Waals models of molecules

Journal of Structural Chemistry

Volumn 44, Issue 5, 2003, Pages 852-858

  Lekomtsev, A S ^a   Chernyshev, I V ^a  

^a VOLGOGRAD STATE UNIVERSITY   (Russian Federation)

Author keywords

Molecular surface; Molecular volume; Smoothed molecular surface; Van der Waals molecular model

Indexed keywords

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; MOLECULAR DYNAMICS; MOLECULE; SURFACE PROPERTY;

EID: 3543035182     PISSN: 00224766     EISSN: None     Source Type: Journal    
DOI: 10.1023/B:JORY.0000029824.94149.1d     Document Type: Article

References (13)

1. Yu. V. Zefirov and P. M. Zorkii, Usp. Khim., 58, No. 5, 713-746 (1989).
2. Yu. V. Zefirov and P. M. Zorkii, ibid., 64, No. 5, 446-461 (1995).
3. B. N. Solomonov and A. I. Konovalov, Zh. Obshch. Khim., 55, No. 11, 2529-2546 (1985).
4. O. E. Kiselev, G. A. Martynov, B. N. Solomonov, and A. I. Konovalov, Dokl. Akad. Nauk SSSR, 292, No. 3, 624-628 (1987).
5. R. Fuchs, E. J. Chambers, and W. K. Stephenson, Can. J. Chem., 65, No. 11, 2624-2632 (1987).
6. B. N. Solomonov and A. I. Konovalov, Usp. Khim., 60, No. 1, 45-68 (1991).
7. B. N. Solomonov, V. B. Novikov, and A. B. Solomonov, Zh. Obshch. Khim., 72, No. 6, 915-925 (2002).
8. A. N. Kinchin, A. M. Kolker, and N. I. Islamova, Zh. Fiz. Khim., 76, No. 10, 1772-1775 (2002).
9. A. I. Kitaigorodskii, Organic Crystal Chemistry [in Russian], USSR Academy of Sciences, Moscow (1955).
10. A. Gavezotti, J. Am. Chem. Soc., 107, 962-967 (1985).
11. V. S. Kuzmin and S. B. Kazer, Izv. Akad. Nauk SSSR, Ser. Khim., No. 4, 922-931 (1992).
12. A. S. Lekomtsev and I. V. Chernyshev, Zh. Strukt. Khim., 42, No. 2, 275-278 (2001).
13. V. I. Shilnikov, V. S. Kuzmin, and Yu. T. Struchkov, ibid., 34, No. 4, 98-106 (1993).