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ARS Home » Midwest Area » Peoria, Illinois » National Center for Agricultural Utilization Research » Mycotoxin Prevention and Applied Microbiology Research » Research » Publications at this Location » Publication #359203

Research Project: Improved Analytical Technologies for Detection of Foodborne Toxins and Their Metabolites

Location: Mycotoxin Prevention and Applied Microbiology Research

Title: Application of ab initio molecular dynamic simulation in 4D fingerprints

item TU, YI-SHU - Ministry Of Science And Technology
item TSENG, YUFENG - National Taiwan University
item Appell, Michael

Submitted to: Meeting Abstract
Publication Type: Abstract Only
Publication Acceptance Date: 4/4/2019
Publication Date: 4/4/2019
Citation: Tu, Y.-S., Tseng, Y.J., Appell, M. 2019. Application of ab initio molecular dynamic simulation in 4D fingerprints [abstract].

Interpretive Summary:

Technical Abstract: The invention of 4D Fingerprints (4DFP) is a breakthrough achievement of 3D and 4D Quantitative Structure-Activity Relationship (QSAR) methods since it eliminates the requirement of manual alignments through the chemical structures. In addition, it adds the dynamic consideration into 3D QSAR instead of considering only conformation in the minimum energetic state. However, the 4DFP only use traditional molecular dynamic simulation with predefined forcefields. Applying traditional molecular dynamic simulation methods to small molecules may lead to some inaccurate bonding dynamic problems, and limited applicable structures. Here we present the use of PM3 semi-empirical methods with ab initio molecular dynamics simulation to generate the 4DFP of trichothecene molecules. With contemporary computer technologies, there is no significant computational time increase by replacing traditional molecular dynamics with PM3 molecular dynamics. However, the PM3 methods can improve the accuracy of studying and applying dynamics of small molecules.