Ernest K. Ryu

Structural characterization of unsaturated phosphatidylcholines using traveling wave ion mobility spectrometry.

A number of phosphatidylcholine (PC) cations spanning a mass range of 400-1000 Da are investigated using electrospray ionization mass spectrometry coupled with traveling wave ion mobility spectrometry (TWIMS). A high correlation between mass and mobility is demonstrated with saturated phosphatidylcholine cations in N(2). A significant deviation from this mass-mobility correlation line is observed for the unsaturated PC cation. We found that the double bond in the acyl chain causes a 5% reduction in drift time. The drift time is reduced at a rate of approximately 1% for each additional double bond. Theoretical collision cross sections of PC cations exhibit good agreement with experimentally evaluated values. Collision cross sections are determined using the recently derived relationship between mobility and drift time in TWIMS stacked ring ion guide (SRIG) and compared to estimated collision cross sections using an empiric calibration method. Computational analysis was performed using the modified trajectory (TJ) method with nonspherical N(2) molecules as the drift gas. The difference between estimated collision cross sections and theoretical collision cross sections of PC cations is related to the sensitivity of the PC cation collision cross sections to the details of the ion-neutral interactions. The origin of the observed correlation and deviation between mass and mobility of PC cations is discussed in terms of the structural rigidity of these molecules using molecular dynamic simulations.

Extensions of Gauss Quadrature Via Linear Programming

Gauss quadrature is a well-known method for estimating the integral of a continuous function with respect to a given measure as a weighted sum of the function evaluated at a set of node points. Gauss quadrature is traditionally developed using orthogonal polynomials. We show that Gauss quadrature can also be obtained as the solution to an infinite-dimensional linear program (LP): minimize the

Chapter 7:Computing Reaction Rates in Bio-molecular Systems Using Discrete Macro-states

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Unbalanced and Partial \(L_1\) Monge–Kantorovich Problem: A Scalable Parallel First-Order Method

nth moment among all nonnegative measures that match the

Computing reaction rates in bio-molecular systems using discrete macro-states

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A new use of Douglas–Rachford splitting for identifying infeasible, unbounded, and pathological conic programs

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