… a hybrid scheme that combines the adsorption free energies … theory level with the variation
in solvation from the bulk phase to … package aims at computing the adsorption free energy of a …

… mechanics force-field (quantum mechanics-molecular … to the convergence of the solvation
free energy, which is close to … The calculated activation free energies are displayed in Scheme …

… The Quantum Mechanics/Molecular Mechanics (QM/MM) scheme, … to calculate the
ensemble-averaged solvation free energy is … scheme was utilized again to calculate the solvation …

… for free energy calculations require an efficient method to calculate the potential energies
of the … In addition, the update scheme in this work is more efficient than on-the-fly retraining …

… the unified scheme based on the solvation free energies … We apply our model to calculate
solvation free energies for … that our hybrid model produces reliable solvation free energies for …

… computational cost or introduce artificial restraints to the system. In this work, we developed
a novel adaptive QM/MM scheme … Hybrid quantum mechanical/molecular mechanical (QM/…

… the conventional quantum mechanics/molecular mechanics (QM/… choice, and even a
hybrid-type solvation method that treats only … In Section 3, we describe the computational details. …

… In this work a hybrid quantum mechanical/molecular mechanical (QM/… Despite this large body
of knowledge the solvation properties of … This in turn reduces the computational effort of the …

… at the boundary; pseudo-atom schemes replace the MM atom at the … to obtain accurate
solvation free energies is an extension of … implies a large computational cost and hybrid-cluster–…

… of the hybrid quantum mechanics/molecular mechanics (QM/… medicinal chemists to calculate
binding free energy (ΔG bind ). … /MM-GBSA, and solvated interaction energy (SIE) explained …