In this chapter, the application of these concepts to understanding the mode of drug action and to the design of new drugs will be considered. The use of transition-state analogs and multisubstrate adducts as potent and specific chemotherapeutic agents (the theoretical aspects of which were ...
摘要: A potential transition state for the reaction catalysed by the enzyme estrone sulfatase (ES) has been derived.关键词: Sulfonamides Coumarins Sulfatases Enzyme Inhibitors Catalytic Domain Protein Conformation Models, Molecular Inhibitory Concentration 50 Estrone Structure-Activity Relationship DOI: ...
We provide an example of a possible danger associated with the use of these diagrams in considerations of mechanistic change. We have examined the changeover in mechanism from SN2 to SN1 occuring in the degenerate reaction H2O + CHR′R″OH+2→+H2OCHR′R″+ OH2 as the α-substituents R′...
In this work, density functional theory (DFT) calculations were performed to investigate the reaction mechanism of hydrocar... M Zhang,S Wang,SX Guo - 《Energy & Fuels》 被引量: 0发表: 2023年 QUANTUM CHEMICAL STUDY OF THE STERIC EFFECT OF SUBSTITUENT ON THE REACTIVITY OF TERTIARY AMINES ...
Catalytic reaction mechanism of acetylcholinesterase determined by Born-Oppenheimer ab initio QM/MM molecular dynamics simulations. Acetylcholinesterase (AChE) is a remarkably efficient serine hydrolase responsible for the termination of impulse signaling at cholinergic synapses. By emp... Y Zhou,S Wang,Y...
This chapter discusses recent advancements and commonly used techniques for exploring potential energy surfaces (PESs) are surveyed in the context of electronic structure methods. Specifically, minimization, transition state optimization, and reaction path following are discussed. In addition to reviewing cur...
The height of the barrier exponentially impacts the reaction rate coefficient via the Eyring equation, and the geometric character of the metastable state is informative about the kinetic mechanism, making TSs key to describing a broad range of chemical kinetic outcomes for enzymes, next-generation ...
The exploration of transition state (TS) geometries is crucial for elucidating chemical reaction mechanisms and modeling their kinetics. Recently, machine learning (ML) models have shown remarkable performance for prediction of TS geometries. However, th
Quantum mechanical/molecular mechanical approaches to transition state structure: Mechanism of sialidase action Barnes JA, Williams IH (1996) Quantum mechanical/molecular mechanical approaches to transition state structure: mechanism of sialidase action. Biochem Soc ......
transition: a response to an event of interest moving the instance from a state to a state. action: a primitive behavior often associated with the processing of an event. Actions may be specified as entry, exit, transition, or reaction actions. 3.4.4.2 Basic state machines These elements are...