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Molecular Surface Walk

Janez Konc
Milan Hodošček
Dušanka Janezić

Puni tekst: engleski, pdf (209 KB) str. 237-241 preuzimanja: 657* citiraj
APA 6th Edition
Konc, J., Hodošček, M. i Janezić, D. (2006). Molecular Surface Walk. Croatica Chemica Acta, 79 (2), 237-241. Preuzeto s https://hrcak.srce.hr/4154
MLA 8th Edition
Konc, Janez, et al. "Molecular Surface Walk." Croatica Chemica Acta, vol. 79, br. 2, 2006, str. 237-241. https://hrcak.srce.hr/4154. Citirano 10.04.2020.
Chicago 17th Edition
Konc, Janez, Milan Hodošček i Dušanka Janezić. "Molecular Surface Walk." Croatica Chemica Acta 79, br. 2 (2006): 237-241. https://hrcak.srce.hr/4154
Harvard
Konc, J., Hodošček, M., i Janezić, D. (2006). 'Molecular Surface Walk', Croatica Chemica Acta, 79(2), str. 237-241. Preuzeto s: https://hrcak.srce.hr/4154 (Datum pristupa: 10.04.2020.)
Vancouver
Konc J, Hodošček M, Janezić D. Molecular Surface Walk. Croatica Chemica Acta [Internet]. 2006 [pristupljeno 10.04.2020.];79(2):237-241. Dostupno na: https://hrcak.srce.hr/4154
IEEE
J. Konc, M. Hodošček i D. Janezić, "Molecular Surface Walk", Croatica Chemica Acta, vol.79, br. 2, str. 237-241, 2006. [Online]. Dostupno na: https://hrcak.srce.hr/4154. [Citirano: 10.04.2020.]

Sažetak
A new algorithm to compute a solvent accessible molecular surface (MS) and a graphical computer program for a molecular surface walk have been designed. The surface is generated by rolling a spherical probe representing a solvent molecule over the atoms of the investigated molecule. This surface representation is used in the graphical computer program MS walk to achieve a new way of viewing the molecules. The advantage of the MS walk approach is that the molecular cavities, only partially visible by other methods, can be inspected. The new algorithm’s performance is comparable to that of similar existing algorithms and its time complexity is linear with respect to the number of atoms. The MS algorithm and the MS walk program can be accessed on the Web (http://www.cmm.ki.si/konc/ms_walk).

Ključne riječi
solvent accessible surface; molecular graphics; algorithm

Hrčak ID: 4154

URI
https://hrcak.srce.hr/4154

Posjeta: 865 *