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β-alanine intramolecular condensation reaction approximate transition states from RPATH/restraint calculations using 20 replicas. Four calculations with different force constant k and angle force kang in kcal•mol−1• Å−2: yellow, pathway 1, k=10000, kang=100; green, pathway 2, k =100000, kang=100; blue, pathway 3, k =10000, kang=1000; red, pathway 4, k =100000, kang=10000; gray: the TS obtained from QM calculation.
