Software

QMTSDock – Automatic Conformational Search of Transition States

QMTSDock – A computational that can automatically search the conformational space of a non-covalent interaction catalyzed transition state or molecular clusters, using quantum mechanics methods. This program adopts a docking approach based on the genetic algorithm The program allows users to choose the quantum mechanics method and permits the use of multiple catalysts. QMTSDock is written in Java, interface with Gaussian and ORCA programs, and is freely available upon request.

Reference: “Automatic Conformational Search of Transition States for Catalytic Reactions Using Genetic Algorithm”, H. Yang and M.W. Wong, J. Phys. Chem. A 123 (2019) 10303-10314.