Supporting Information: Using Implicit-solvent
Potentials to Extract Water Contributions to
Enthalpy–Entropy Compensation in Biomolecular
Association
Shensheng Chen and Zhen-Gang Wang
∗
Division of Chemistry and Chemical Engineering,1200 E California Blvd,California
Institute of Technology, Pasadena, California 91125, United States
E-mail: zgw@caltech.edu
Short-range repulsion represented by modified WCA potential
Figure S1 shows the difference between
U
wca(50
,
49)
and
U
wca(12
,
6)
on representing the short-
range repulsion. Clearly,
U
wca(50
,
49)
is a better representation of the hard-core repulsion (an
entropy effect), as its dominance in the short distances is affected less by the attraction term.
Different contributions to the interaction between two polymers
Figure S2 shows all the different contributions to the interaction between two disordered
chains (left) and two folded chains (right), corrsponding to the main text in Fig. 3A and
Fig. 3C. Changes in
U
wca
and
U
bond
are very small compared to other components.
S1
WCA(50,49)
WCA(12,6)
Figure S1: Difference between
U
wca(50
,
49)
(blue curve, left) and
U
wca(12
,
6)
(blue curve, right)
in short-range repulsion.
Disordered Chains
Folded Chains
Figure S2: Different contributions to the interaction between two disordered chains (left),
and between two folded chains (right).
S2