TY - JOUR
T1 - Molecular dynamics simulations of matrix assisted laser desorption ionization
T2 - Matrix-analyte interactions
AU - Nangia, Shivangi
AU - Garrison, Barbara J.
N1 - Funding Information:
The authors are grateful to Leonid V. Zhigilei for his MALDI MD code and useful conversations. This work was supported in part by the National Science Foundation under Grant Number 0910564 from the Chemistry Division.
PY - 2011/7/15
Y1 - 2011/7/15
N2 - There is synergy between matrix assisted laser desorption ionization (MALDI) experiments and molecular dynamics (MD) simulations. To understand analyte ejection from the matrix, MD simulations have been employed. Prior calculations show that the ejected analyte molecules remain solvated by the matrix molecules in the ablated plume. In contrast, the experimental data show free analyte ions. The main idea of this work is that analyte molecule ejection may depend on the microscopic details of analyte interaction with the matrix. Intermolecular matrix-analyte interactions have been studied by focusing on 2,5-dihydroxybenzoic acid (DHB; matrix) and amino acids (AA; analyte) using Chemistry at HARvard Molecular Mechanics (CHARMM) force field. A series of AA molecules have been studied to analyze the DHB-AA interaction. A relative scale of AA molecule affinity towards DHB has been developed.
AB - There is synergy between matrix assisted laser desorption ionization (MALDI) experiments and molecular dynamics (MD) simulations. To understand analyte ejection from the matrix, MD simulations have been employed. Prior calculations show that the ejected analyte molecules remain solvated by the matrix molecules in the ablated plume. In contrast, the experimental data show free analyte ions. The main idea of this work is that analyte molecule ejection may depend on the microscopic details of analyte interaction with the matrix. Intermolecular matrix-analyte interactions have been studied by focusing on 2,5-dihydroxybenzoic acid (DHB; matrix) and amino acids (AA; analyte) using Chemistry at HARvard Molecular Mechanics (CHARMM) force field. A series of AA molecules have been studied to analyze the DHB-AA interaction. A relative scale of AA molecule affinity towards DHB has been developed.
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U2 - 10.1016/j.nimb.2010.12.007
DO - 10.1016/j.nimb.2010.12.007
M3 - Article
AN - SCOPUS:79959276991
SN - 0168-583X
VL - 269
SP - 1744
EP - 1747
JO - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
JF - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
IS - 14
ER -