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Development of Semiempirical Models for Proton Transfer Reactions in Water

Author(s): Shihao Wang

This letter presents a method for the parametrization of semiempirical models for proton transfer reactions in water clusters. Two new models are developed: AM1-W, which is a reparameterization of the classic AM1 model, and AM1PG-W, which is a modified AM1-...

Article GUID: 26588263
A Simple Additive Potential Model for Simulating Hydrogen Peroxide in Chemical and Biological Systems

Author(s): Esam A Orabi

Hydrogen peroxide (H(2)O(2)) has numerous industrial, environmental, medical, cosmetic, and biological applications. Given its importance, we provide a simple model as an alternative to experiment for studying the properties of pure liquid H(2)O(2) and its ...

Article GUID: 29630362
Title:A Simple Additive Potential Model for Simulating Hydrogen Peroxide in Chemical and Biological Systems
Authors:Esam A Orabi
Link:https://pubmed.ncbi.nlm.nih.gov/29630362/
DOI:10.1021/acs.jctc.8b00246
Category:J Chem Theory Comput
PMID:29630362
Dept Affiliation: CERMM
1 Center for Research in Molecular Modeling (CERMM), Quebec Network for Research on Protein Function, Engineering, and Applications (PROTEO), and Department of Chemistry and Biochemistry , Concordia University , 7141 Sherbrooke Street West , Montréal , Québec H4B 1R6 , Canada.

Description:

Hydrogen peroxide (H(2)O(2)) has numerous industrial, environmental, medical, cosmetic, and biological applications. Given its importance, we provide a simple model as an alternative to experiment for studying the properties of pure liquid H(2)O(2) and its concentrated aqueous solutions, which are hazardous, and for understanding the biological roles of H(2)O(2) at the molecular level. A four-site additive model is calibrated for H(2)O(2) based on the ab initio and experimental properties of the...