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Periodic Boundary Condition Induced Breakdown Of The Equipartition Principle And Other Kinetic Effects Of Finite Sample Size In Classical Hard-Sphere Molecular Dynamics Simulation, Randall B. Shirts, Scott R. Burt, Aaron M. Johnson
Periodic Boundary Condition Induced Breakdown Of The Equipartition Principle And Other Kinetic Effects Of Finite Sample Size In Classical Hard-Sphere Molecular Dynamics Simulation, Randall B. Shirts, Scott R. Burt, Aaron M. Johnson
Faculty Publications
We examine consequences of the non-Boltzmann nature of probability distributions for one-particle kinetic energy, momentum, and velocity for finite systems of classical hard spheres with constant total energy and nonidentical masses. By comparing two cases, reflecting walls (NVE or microcanonical ensemble) and periodic boundaries (NVEPG or molecular dynamics ensemble), we describe three consequences of the center-of-mass constraint in periodic boundary conditions: the equipartition theorem no longer holds for unequal masses, the ratio of the average relative velocity to the average velocity is increased by a factor of [N/(N–1)]^1/2, and the ratio of average collision energy to average kinetic energy is …
Stereoselectivity Of 8-Oh-Dpat Toward The Serotonin 5-Ht1a Receptor: Biochemical And Molecular Modeling Study, Joanna Dabrowska, Michal Brylinski
Stereoselectivity Of 8-Oh-Dpat Toward The Serotonin 5-Ht1a Receptor: Biochemical And Molecular Modeling Study, Joanna Dabrowska, Michal Brylinski
Faculty Publications
The great majority of pharmacological investigations of 5-HT1A receptors' reactivity has been performed using racemic 8-OH-DPAT, therefore the biochemical as well as behavioral profiles of both 8-OH-DPAT enantiomers are not circumstantiated. In the biochemical study capability of racemic 8-OH-DPAT (0.05, 0.1 mg/kg s.c.) and its counterparts R-8-OH-DPAT (0.05, 0.1 mg/kg s.c.) and S-8-OH-DPAT (0.05, 0.1 mg/kg s.c.) to influence 5-HT synthesis rate in rats' prefrontal cortex, hypothalamus, hippocampus and brainstem was evaluated by HPLC/ED technique. Biochemical results are supported by the exhaustive computational study of possible differences between R- and S-enantiomer toward the 5-HT1A receptor. A reliable 3D model of …