Publications [#235070] of Weitao Yang

Journal Articles
  1. Liu, H; Lu, Z; Cisneros, GA; Yang, W, Parallel iterative reaction path optimization in ab initio quantum mechanical/molecular mechanical modeling of enzyme reactions, Journal of Chemical Physics, vol. 121 no. 2 (2004), pp. 697-706 [doi] .

    Abstract:
    A parallel iterative reaction path optimization method, aimed at use in chemical reaction in enzymes was presented. The method was based on an adaptation of the path optimization procedure for small molecules in gas phase, and on a new metric defining the distance between different structures in the configuration space. For each structures, the atoms were partitioned into a core set that usually included the quantum mechanical (QM) subsystems and an environment set containing the molecular mechanism (MM) subsystem. The applicability and efficiency of the method was also demonstrated by testing it on triosephosphate isomerase and 4-oxalocrotonate tautomerase.