The purpose of this study was to investigate the effect of valve mechanisms on the exhaust residual gas (ERG) and effective release energy (ERE) of a motorcycle engine. Here, a simulation model and the estimation a new valve mechanism design is presented. An AVL-Boost simulation model and an experiment system were established. The classical spline approximation method was used to design a new cam profile for various valve lifts. The simulation model was used to estimate the effect of the new valve mechanism designs on engine performance. A new camshaft was produced based on the research data. The results show that the engine obtained a maximum engine brake torque of 21.53 Nm at 7000 rpm, which is an increase of 3.2% compared to the engine using the original valve mechanism. In addition, the residual gas was improved, the maximum engine effective release energy was 0.83 kJ, the maximum engine power was 18.1 kW, representing an improvement of 7.2%, and the air mass flow was improved by 4.97%.