Timothy R. Lucas

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As part of the clinical evaluation of gadoteridol injection, intravenous doses ranging from 0.05 to 0.3 mmol/kg were administered to 1,709 patients and volunteers. Safety monitoring included pre- and postdose physical examinations, vital signs, and clinical laboratory values. Adverse event recording included occurrence, duration, severity, relationship to(More)
The results of iterative Hirshfeld partitioning on the polarizability of monovalent anions (F(-), Cl(-), and Br(-)) and Na(+) in water clusters ranging from n = 0 to n = 25 are presented. In each case, the ions reach a limiting intrinsic polarizability in the fully hydrated state. For F(-), Cl(-), and Br(-) using B3LYP/aug-cc-pVDZ, the intrinsic(More)
Combining umbrella sampling molecular dynamics (MD) simulations, the weighted histogram analysis method (WHAM) for unbiasing probabilities, and polarizable charge equilibration force fields, we compute the potential of mean force for the reversible transfer of methyl guanidinium from bulk solution to the center of a model DPPC bilayer. A 5 kcal/mol minimum(More)
We investigate permeation energetics of water entering a model dimyristoylphosphatidylcholine (DMPC) bilayer via molecular dynamics simulations using polarizable Charge Equilibration (CHEQ) models. Potentials of mean force show 4.5-5.5 kcal/mol barriers for water permeation into bilayers. Barriers are highest when water coordination within the bilayer is(More)
We present results of molecular dynamics simulations of fully hydrated DMPC bilayers performed on graphics processing units (GPUs) using current state-of-the-art non-polarizable force fields and a local GPU-enabled molecular dynamics code named FEN ZI. We treat the conditionally convergent electrostatic interaction energy exactly using the particle mesh(More)
Concern over stratospheric ozone depletion has prompted several government agencies in North America to establish networks of spectroradiometers for monitoring solar ultraviolet irradiance at the surface of the Earth. To assess the ability of spectroradiometers to accurately measure solar ultraviolet irradiance, and to compare the results between(More)
With the continuing advances in computational hardware and novel force fields constructed using quantum mechanics, the outlook for non-additive force fields is promising. Our work in the past several years has demonstrated the utility of polarizable force fields, those based on the charge equilibration formalism, for a broad range of physical and(More)
Concern over stratospheric ozone depletion has prompted several government agencies in North America to establish networks of spectroradiometers for monitoring solar ultraviolet irradiance at the surface of the Earth. To assess the ability of spectroradiometers to accurately measure solar ultraviolet irradiance, and to compare the results between(More)