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Umbrella sampling is an efficient method for the calculation of free energychanges of a system along well-defined reaction coordinates. However, whenmultiple parallel channels along the reaction coordinate or hidden barriers indirections perpendicular to the reaction coordinate exist, it is difficult forconventional umbrella sampling methods to generate sufficient sampling withinlimited simulation time. Here we propose an efficient approach to combineumbrella sampling with the integrated tempering sampling method. The umbrellasampling method is applied to conformational degrees of freedom which possesssignificant barriers and are chemically more relevant. The integrated temperingsampling method is employed to facilitate the sampling of other degrees offreedom in which statistically non-negligible barriers may exist. The combinedmethod is applied to two model systems and show significantly improved samplingefficiencies as compared to standalone conventional umbrella sampling orintegrated tempering sampling approaches. Therefore, the combined approach willbecome a very efficient method in the simulation of biomolecular processeswhich often involve sampling of complex rugged energy landscapes.

Combine Umbrella Sampling with Integrated Tempering Method for Efficient and Accurate Calculation of Free Energy Changes of Complex Energy Surface