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We have studied the convergence properties of embedded and constrained cluster models of proton transfer in zeolites. We applied density functional theory to describe clusters and ONIOM to perform the embedding. We focused on converging the reaction energy and barrier of the O(1) to O(4) jump in H-Y zeolite as well as vibrational and structural aspects of(More)
Vascular endothelial-cadherin (VE-cad) is localized to adherens junctions at endothelial cell borders and forms a complex with alpha-, beta-, gamma-, and p120-catenins (p120). We previously showed that the VE-cad complex disassociates to form short-lived "gaps" during leukocyte transendothelial migration (TEM); however, whether these gaps are required for(More)
Vasopressin may be a neurotransmitter and in vivo experiments suggest that it acts on monoamine metabolism. The rat hippocampal slice contains serotonergic nerve terminals but not cell bodies; we studied the effect of vasopressin on the synthesis and release of serotonin from these nerve terminals during depolarization. Incubation of slices in a buffer(More)
Phencyclidine (PCP; 20 micrograms in 0.5 microliter) was tested by local brain injection for neurochemical effects in the nucleus accumbens and striatum of rats. Changes in dopamine turnover could not be detected in postmortem tissue assays. In contrast, extracellular levels of dopamine significantly increased as measured by microdialysis in freely moving(More)
An axisymmetric finite element model of cuff on limb was developed. The model was used to simulate a clinical experiment by others in which the fluid pressure was measured at various points under a blood pressure cuff; the distribution of calculated hydrostatic stress was consistent with the clinical results. Simulations involving varying degrees of(More)
We analyze the time course of 5-hydroxytryptamine (5-HT, serotonin) release from K+-depolarized hippocampal slices using a two-compartment kinetic model. The model is based on the assumptions that the rate of release is dependent on the amount of 5-HT in a releasable pool and that this pool may be resupplied during depolarization by newly synthesized 5-HT.(More)
Leukocyte recruitment to tissues and organs is an essential component of host defense. The molecular mechanisms controlling this process are complex and remain under active investigation. The combination of biochemical techniques and live cell imaging using in vivo and in vitro flow-model approaches have shed light on several aspects of neutrophil(More)
We review theory and simulation of rare event dynamics, diffusion and phase equilibrium in nanopores, focusing on benzene in Na-X and Na-Y zeolites because of persistent experimental discrepancies. We discuss transition state theory and its application to zeolite–guest systems, suggesting that calculations on flexible lattices and at finite guest loadings(More)