JowndofMokcuhrLiquida.41 il989) 181-192 Elsevim Science Publisbere B-V.. Amsterdam -Printed
181 in The Netherltutda
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Ffg. 1. Pictorial representation of Harcelja-Radic theorypreferential orientation and symmetry, the resulting dipole midplane 00' repels the dtpole to the right of the midplane. origin of the hydration force.
Due to to the This
the left of is the
the
Fig- 2, Cosine di&tributlons of 9 (dashed line) and .+ (solid line) in the region between the DNA molecules in the first simulation. The dictrlbutlone are shown for four layere each of thickness starting with the layer 1 next & to the left DNA molecule. Layer 4 5s next to the right DNA molecule.
186
-
s ; Q.
-0.S
0.0
0-s
-0-u
0.0
0-S
cosw,+) Fig. 3- Cosine dietrlbutfons of 9 (darrhed line) and 4 (solid line) in the region between the DNA moLeculea in the second simulationLayer _l 2s next the left DNA molecule, and 1Cl Ia next to the right DNA molecule-
to
z i a
-0.5
0.0
0.5
-0-n
0.0
0-S
cosb3.+1 of 8 (dashed line) and 9 (solId line) in the Pig, 4. Cosine distributions walls. region between model hydrophobic Layer 1 is next to the left wall and 4 is next to the right wall.
lst La~rKx
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2nd In
ulyer
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1
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Effective stmightlines
alidby#auseofwlefollcdrqmnmmti~: Dl
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189
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iz
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100
l.OE-14
1 2’ 5
S
Pig- S- Natural logarithm of dipole moment autocorrelation function VB, ti& Solid line Is for TIP3P water, dotted line is water in the first slmulati&~ line ia for water in region II, region I, dot-dashed
In
0.0
-o-3-iT 8:: -O-6-5 -o-9--
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so
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Pig_ the
ia
6. Natural logarithm of dibole Dotted iine second elmulation. II, for water in region
u
100
75 l.OE-14
moment is for
125
S
autocorrelation water in reggon
function vs. I. dot-dashed
time fn line
100
0.
T*
L.OE-14
s
Fig. 7. Mean-square dlsplacem%nt of water molecules VB_ time in the first &rmlation, Solid line for TIP3P vater in bulk, double-dot-dashed line is for water moving In the dfrectlon perpendicular to z-axis In region I. dotted line is for water moving in the direction parallel to z-axis 5.n region I, dot-dashed line for direction perpendicular to z-axis fn region II, dashed line for direction along t-axirr in region II, Al.1 mean square displacement are divided by appropriate coefficients (2 for z-direction, 4 for motion in r-plane, 6 for bulk water)-
+_-_-_ +-__.I_ 25 50 l- w
Pig. 8. Sama
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from
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the second
+--_-
75
100 s
simulation.
1 125
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II:
%
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DI
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D
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O-08
1
2 3 4 -5 6 7 8 9 10 11 12 l3
14 35 16 17 -18 19 20 21 22
J-
TIB!3, 8, (l983), 18, A- Rqalq, E. Grattcm ad G, m, C-F- Waq, J-A, Mcxammn,IBxT*J*~., 22, (1986) 2rL. P- Ahlstxm, 0, ~a.ndB..Rmsscm, J- Am- martSac., J&Q, (1988) 4198, K-N- Swaqy and E- clementi, mymms, a, (1987) 1.901, nmc~Natl,Ac&¶, P-S- Gubramanfan, G. e ad D-L. BeveriBga, Sci- TEA,@& (l988).1836. M-R- Reck&, P-J. Fbcssky adI C-6, w, Js Ebys- than- 91, (1987) 4923. B- 36-, tiRqm .IntL, n (1981) 520, H- mi,Qmn. mm Iett-,gZ, (1983) 224, H-L scatt,chemEQyts, Letztw,~, (1984) 570, R. Kjeilhdm and S. Mwcdja, Chin. Scripta, s, (1985) 73, C;Ym Ice; J.AIkCaimn and P-J. Rassky, J- than. FQysw, BQ, (1984) 4448, E.J-W, Vemeyand J. 'Ihe G, txm3&e&,lhearyofthestabilityof
[email protected]~0~,ELsevierr,Amsterdamr(1984), V-A- Rmsqian, R-P. Rad and D-C, Rau in: Physics of w and Safmtn ard N-A. Qa.xk (edi), John Wiley and m =e, S-A-
Israeladnrili,
Act. than- E&s-,29, (1987) 435s D-M- Rami ad V-A, Ram&an, N&bxre, m, (1976) 6Olw B, Ice and V-A, Rmeghl~proc. Nmtlazid. SciUSA, B, (1984) 2621. S- Ehrcdja anB N- Rkic, amu, Rays, I&t,, s, (1976) 3.29, M- = Reddy ard Ma Fkxdaade;w, Natlm Acax ad_USA, hpress, F-HStzhgm ard A- l?alnmn, J, UlEu. Fhy3. PQ, (3.974) 3545, a- m, IT- YGsama, R-W, w ad M-L. Kleh, * I ., 29, (1983) 926, FLATt J-PVauetau aIwA m, 5. tim--J& (1987) 4162, M- mmi wa3y ard n, ma, J. C&m. Ebys82, (1987) 6682,
aRD.
m, Rau,