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Theoretical Approaches to the Characterization of Water, Aqueous Interfaces, and Improved Sampling of Protein Conformational Changes

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Figure

Figure 1.1: Aggregation of partial positive charge (blue) at the air/water interface with anegatively-charged (red) layer beneath the surface; charges disperse into the bulk, averagingto neutrality.
Table 3.1: Parameters for the TIP4P-DCT, TIP4P[6], TIP4P/2005[2] and TIP4P-Ew[3]models.
Table 3.2: Parameters for the TIP4P-FQ+DCT and TIP4P-FQ[7] models.were performed in both the constant temperature, pressure,
Table 3.3:Average values for the magnitude of the total charge, dipole moment andquadrupole moments of liquid water at a temperature of 298 K and a pressure of 1 atm.
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