An alternate way of calculate entropy in MM/PB(GB)SA methods is proposed by Menzer and coworkers. Taking statistical thermodynamics principles, the objective is to improve the entropy calculations using the cumulant expansion framework with high-order terms approximation. In a schematic thermodynamic cycle, they present the main artifact used to explain their proposal. Although the expectations weren't fully met, some advantages of this protocol are the low computational cost and no negative contribution.
An alternate way of calculate entropy in MM/PB(GB)SA methods is proposed by Menzer and coworkers. Taking statistical thermodynamics principles, the objective is to improve the entropy calculations using the cumulant expansion framework with high-order terms approximation. In a schematic thermodynamic cycle, they present the main artifact used to explain their proposal. Although the expectations weren't fully met, some advantages of this protocol are the low computational cost and no negative contribution.