TNCGTruncated Newton Conjugate Gradient (mathematical model)
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All compounds were manually built in Maestro version 9.3.5, [35] exploiting the Built facility and minimized to a derivative convergence of 0.001 [kjA.sup.-1] [mol.sup.-1] using the Truncated Newton Conjugate Gradient (TNCG) minimization algorithm, the OPLS2005 force field, and the GB/SA water solvation model implemented in MacroModel version 9.9
Ligands and receptors structures were minimized in free and bound states through 1000 TNCG steps, allowing receptor residues 15 A far from the ligand to be freely relaxed.