Overall effective interaction energy (Winteq) and the contribution of non-bonded van der Waals (EvdWeq) and Coulomb (ECoueq) interaction energy terms and of the solvation free energy change upon dimerization (ΔGsolveq) averaged over all frames of the equilibrated phase of the productive MD simulations.
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https://figshare.com/articles/dataset/_Overall_effective_interaction_energy_W_int_e_q_and_the_contribution_of_non_bonded_van_der_Waals_E_v_d_W_e_q_and_Coulomb_E_C_o_u_e_q_interaction_energy_terms_and_of_the_solvation_free_energy_change_upon_dimerization__916_G_s_o_l_v_e_q_averaged_over_all_fr/1452104
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资源简介：
The superscript ‘eq’ denotes the equilibrated phase (final 1.75 ns) of the productive MD simulations. Data from the last frame of the simulations are denoted as ‘lf’. Important geometric data such as volume ((
V
lf
) and surface area (
A
lf
), interaction surface area (
A
int
lf
) and the average number of inter-subunit hydrogen bonds during the simulations (
N
H−b
eq
) are also indicated.
Overall effective interaction energy (
W
int
eq
) and the contribution of non-bonded van der Waals (
E
vdW
eq
) and Coulomb (
E
Cou
eq
) interaction energy terms and of the solvation free energy change upon dimerization (
Δ
G
solv
eq
) averaged over all frames of the equilibrated phase of the productive MD simulations.
创建时间：
2015-06-17
