NDLI: A Polarizable Multipole-based Force Field for Dimethyl and Trimethyl Phosphate

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A Polarizable Multipole-based Force Field for Dimethyl and Trimethyl Phosphate

Content Provider	PubMed Central
Author	Zhang, Changsheng Lu, Chao Wang, Qiantao Ponder, Jay W. Ren, Pengyu
Abstract	Using quantum mechanical studies and liquid phase simulations, the AMOEBA force field for dimethylphosphate (DMP) ion and trimethylphosphate (TMP) has been developed. Based on ab initio calculations, it was found that ion binding and the solution environment significantly impact both the molecular geometry and the energy differences between conformations. Atomic multipole moments are derived from MP2/cc-pVQZ calculations of methyl phosphates at several conformations with accounting of chemical environments. Many-body polarization is handled via a Thole-style induction model using distributed atomic polarizabilities. Van der Waals parameters of phosphate and oxygen atoms are determined by fitting to the quantum mechanical interaction energy curves for water with DMP or TMP. Additional stretch-torsion and angle-torsion coupling terms were introduced in order to capture asymmetry in P-O bond lengths and angles due to the generalized anomeric effect. The resulting force field for DMP and TMP is able to accurately describe both the molecular structure and conformational energy surface, including bond and angle variations with conformation, as well as interaction of both species with water and metal ions. The force field was further validated for liquid TMP by comparing simulated density and heat of vaporization values with experimental data. Structural insight obtained from MD simulations indicates liquid TMP is stabilized by both nonpolar-nonpolar contacts and hydrogen bonding. The current study is an important step towards developing the AMOEBA model for nucleic acids.
Related Links	http://dx.doi.org/10.1021/acs.jctc.5b00562
Ending Page	5339
Page Count	14
Starting Page	5326
File Format	PDF
ISSN	15499618
e-ISSN	15499626
Journal	Journal of chemical theory and computation
Issue Number	11
Volume Number	11
Language	English
Publisher Date	2015-11-10
Access Restriction	Open
Subject Keyword	Physical and Theoretical Chemistry Computer Science Applications Research in Higher Education
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Computer Science Applications

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