![]() ![]() The energy terms are based on the all-atom vacuum force field ECEPP/3 with appended terms to account for solvation free energy and entropic contribution. ![]() Potential areas, and configurable preferences for ligand size and scoreįive types of interaction potentials represent the receptor pocket: (i) van der Waals potential for a hydrogen atom probe (ii) van der Waals potential for a heavy-atom probe (generic carbon of 1.7A radius) (iii) optimized electrostatic term (iv) hydrophobic terms and (v) loan-pair-based potential, which reflects directional preferences in hydrogen bonding. The ICM docking module also allows for the browsing of docking solutions,īinding site analysis, visualization of grid potentials, adjustment of grid ![]()
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