PIMM88-Structures, Conformers S1 (left), S2 (right), and S3 (rightmost model in the "sucr_sld" picture only)

sld	sld1	sld2	mep1	mep2	mlp1	mlp2	iso	cut1	cut2
			mep1	mep2	mlp1	mlp2

Image Notes
mep1,2	Molecular electrostatic potential profile (MEP, red: positive, violet: negative potentials), AM1 atomic charges
mlp1,2	Molecular lipophilicity pattern (MLP, yellow-brown: hydrophobic, blue: hydrophilic areas)
iso	Iso-energy contour surfaces for the interaction with an negatively charged probe sphere at the +2 (red), +3 (yellow), +4 (green), +5 (blue), and +6 kcal/mol (pink) level relative to the global energy minimum
cut1,2	Iso-potential cuts of the molecular surface sliced along constant potentials to identify the hydrogen bond donor (AH) unit (MEP > +18.0 kcal/mol, red), the H-bond acceptor (B) portion (MEP < -8.0 kcal/mol, blue or green), and the hydrophobic binding region X (yellow-brown, MLP > -0.042) as the AH-B-X-system of sweetness.

For details see:

Molecular Modeling of Saccharides, Part VII. The Conformation of Sucrose in Water: a Molecular Dynamics Approach. S. Immel and F. W. Lichtenthaler, Liebigs Ann. Chem. 1995, 1925-1937.
Abstract

Crystal structure, space group P21/b, Z=2, a=10.86, b=8.71, c=7.76A, β=102.95

0	1	a1	a2	a3	a4	a5	a6	c1	c2	c3

Image Notes
0-1	4*4*4 Unit cells, 128 molecules viewed in the direction of the a-axis (upper left, the c-axis points to the right, the b-axis: up), b-axis (upper right, a-axis: right, c-axis: up), c-axis (lower left, b-axis: right, a-axis: up), and perpendicular to the 2-fold screw axis (lower right, b-axis: right, a-axis: up)
a1-6	1*4*1 Unit cells, 8 molecules viewed perpendicular to the 2-fold screw axis
c1-3	Single unit cell with 2 molecules viewed almost along the b-axis (the a-axis points to the right, the c-axis up)

x1	x2	x3	y1	y2	y3	z1	z2	z3

Image Notes
x1-3	4*4*4 Unit cells, 128 molecules (32 visible) viewed in the direction of the a-axis (c-axis: right, the b-axis: up)
y1-3	4*4*4 Unit cells, 128 molecules (32 visible) viewed in the direction of the b-axis (a-axis: right, the c-axis: up)
z1-3	4*4*4 Unit cells, 128 molecules (32 visible) viewed in the direction of the c-axis (b-axis: right, the a-axis: up)

Solution-Structure and First Hydration Shell, Molecular Dynamics Analysis (500ps including 571 water molecules, periodic boundary conditions of truncated octahedron)

box1	box2	box3	box4	water0	water5	water6	water1	water2	water3	water4
p1	p2	po	ph	c1	co	ch	o	h	sucrose2	sucrose1

Image Notes
box1-4	Simulation system for the molecular dynamics analysis: sucrose surrounded by 571 water molecules (periodic boundary conditions of truncated octahedron, boxsize of the system approx. 32.9Ang).
p1,2	Probability density of water oxygen atoms (left) and protons (right) around a mean sucrose solution geometry. The distributions were projected into a plane bisecting the molecule, red colors indicate high, blue colors average, and violet decreased probability densities.
po	Probability density of water oxygens (vide supra)
ph	Probability density of water protons (vide supra)
c1	Iso-contours of the probability density of water oxygen atoms (left) and protons (right) around a mean sucrose solution geometry (at arbitrary levels an increasing density is indicated by different colors in the order of pink < blue < green < yellow < red).
co	Probability density of water oxygens (vide supra)
ch	Probability density of water protons (vide supra)
h,o	Foggy representations of the probability density of water oxygen atoms and protons around sucrose in solution.
water1-6	Least-squares best-fit first hydration shell of sucrose in aqueous solution. Fitting of the water shell geometries was performed relative to the density distributions (vide supra), the best snapshot configuration ("frozen molecular image") was selected and all 12 water molecules hydrogen bonded to sucrose are shown. In the pictures water3 and 4, the molecular lipophilicity pattern (MLP, yellow-brown: hydrophobic, blue: hydrophilic areas) of sucrose is additionally projected onto the corresponding molecular surface.

For details see:

Molecular Modeling of Saccharides, Part VII. The Conformation of Sucrose in Water: a Molecular Dynamics Approach. S. Immel and F. W. Lichtenthaler, Liebigs Ann. Chem. 1995, 1925-1937.
Abstract