Complex system reaction access calculating system and implementing method thereof

Abstract

The invention belongs to the technical field of chemical and molecular structure information, and provides a complex system reaction access calculating system and an implementing method thereof. The calculating system comprises a molecular simulation and quantum chemistry calculating module, a molecular conformation searching module and a refined calculation and application module. A molecular structure simplified pattern reaction system is constructed, a characteristic reaction path is analyzed, and relevant key structures comprising ground states and transient states of reactions of a target reaction system are searched for. Based on a low-dimensional characteristic potential energy surface in a pattern system, a reaction network access is set up, and reaction coordinates of local minimum points and saddle points of a potential energy surface in a network are recorded; based on information of the reaction coordinates, molecule grafting restoring the pattern system (simple) to the target system (complex) is achieved. Through the molecular conformation searching technology, under the condition of characteristic coordinate restraint, a conformation set of reaction objects of the target system is searched for, and molecules in the conformation set are structurally optimized; effective ground state and transient state molecular structures of the reaction objects are collected according to the reaction characteristics of the characteristic coordinates on the reaction path.

Description

technical field [0001] The present invention relates to a system and method in the technical field of chemistry and molecular structure information, in particular to a complex system reaction pathway calculation system for quickly locating and predicting chemical reaction pathways, key structures of reactants, and calculating reaction activation energy and its Implementation. Background technique [0002] Chemical reaction is the reorganization of molecular structure from reactant state to product state, and the chemical reaction barrier is an important factor that determines the rate of chemical reaction and the efficiency of chemical and chemical production. In theory, a chemical reaction kinetics can be fully described by constructing a multidimensional potential energy face. However, the complete traversal search of the multidimensional reaction potential energy surface needs to consume a huge amount of calculation, and the current computer operation level cannot meet t...

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Problems solved by technology

However, chemical reactions are quite complicated in special environments and media such as enzyme-catalyzed systems, solid surfaces, and solvent media. This complexity comes from the diversity of reaction intermediates and the complexity of molecular structures.

Although traditional methods can quickly and effectively locate reaction transition state structures, it is very difficult and inefficient to search and locate all key structures (including reaction intermediates and reaction transition states) on multiple reaction pathways

Furthermore, for the structural complexity of the reactant itself, the low-dimensional reaction coordinates are no longer suitable for approximately describing the reaction potential energy surface of a complete reaction path

Therefore, the current computational chemistry methods are still difficult to accurately and locate the reaction transition state in the whole space from the perspective of chemical reaction.

At the same time, it is difficult to capture reaction intermediates with relatively high energy by experimental means, and at the level of molecular transformation and molecular screening, it depends on the calculation results of theoretical research

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