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Table 1 LJ parameters

From: Interaction of sulfasalazine with outer surface of boron-nitride nanotube as a drug carrier in aqueous solution: insights from quantum mechanics and Monte Carlo simulation

Site

ε, kcal mol−1

σ, Å

C

0.080

3.500

N (NT)

0.203

3.215

B (NT)

0.453

3.380

S

0.250

3.550

N

0.170

3.250

H

0.018

0.094

H on C

0.050

2.500

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BMC Chemistry

ISSN: 2661-801X

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