2002
DOI: 10.1590/s0100-40422002000300004
|View full text |Cite
|
Sign up to set email alerts
|

Abstract: Recebido em 3/1/01; aceito em 12/9/01 STUDIES OF UREA GEOMETRY BY MEANS OF AB INITIO METHODS AND COMPUTER SIMULATIONS OF LIQUIDS. A study was carried out on the urea geometries using ab initio calculation and Monte Carlo computational simulation of liquids. The ab initio calculated results showed that urea has a non-planar conformation in the gas phase in which the hydrogen atoms are out of the plane formed by the heavy atoms. Free energies associated to the rotation of the amino groups of urea in water were o… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
3
2

Citation Types

0
5
0

Year Published

2003
2003
2004
2004

Publication Types

Select...
2

Relationship

0
2

Authors

Journals

citations
Cited by 2 publications
(5 citation statements)
references
References 25 publications
0
5
0
Order By: Relevance
“…The uncertainty in this value causes a dominating inaccuracy of (2.5 kJ mol -1 in the experimental value for ∆G*. Using the mentioned values for x sat and p sat in (23) the ideal experimental values for ∆G* listed in Table 5 were obtained. To these values a nonideality correction must be added, which is worked out in the Appendix.…”
Section: Results and Comparison With Experimentsmentioning
confidence: 99%
See 3 more Smart Citations
“…The uncertainty in this value causes a dominating inaccuracy of (2.5 kJ mol -1 in the experimental value for ∆G*. Using the mentioned values for x sat and p sat in (23) the ideal experimental values for ∆G* listed in Table 5 were obtained. To these values a nonideality correction must be added, which is worked out in the Appendix.…”
Section: Results and Comparison With Experimentsmentioning
confidence: 99%
“…µ u (g,p)p sat ) ) µ u (x)x sat ) (18) µ u (g,p)p sat ) ) µ u 0 + RT ln x sat (19) p p sat ) e -µ u (g,p)/RT e -µ u (g,p sat )/RT (20) µ u (g,p)RT/V) ) µ u (g,p)p sat ) + RT ln ( RT p sat V ) (21) µ u (g,p)RT/V) ) µ 0 + RT ln ( x sat RT p sat V ) (22) ∆G* ) RT { (n u -1) ln ( n u -1 n u -1 + n w )n u ln ( n u n u + n w ) + n w ln ( n u + n w n u -1 + n w ) + ln(n u ) + ln ( x sat RT p sat V )} (23) Computer 6. The values have been obtained from the slope of the mean-square displacement of urea molecules as a function of time; see Figure 3.…”
Section: Results and Comparison With Experimentsmentioning
confidence: 99%
See 2 more Smart Citations
“…1 Some authors support the second view, [2][3][4] whereas others argue that both mechanisms are equally relevant. 5,6 In a number of studies mixtures of urea and water have been analysed, both in structural terms [7][8][9][10][11][12][13][14][15][16][17][18] as well as regarding thermodynamic quantities. 19,20 Molecular dynamics (MD) simulations of proteins 21,22 or helical secondary structure elements of proteins 23 solvated in such mixtures have been carried out and analysed with an eye to the effects of urea on protein conformational stability and unfolding pathways.…”
Section: Introductionmentioning
confidence: 99%