Capture-Recapture experiment Estimator Simulations What is Statistics? Sampling How to estimate unemployment rate?

Part I Conformational Dynamics Part II Thermodynamic Modelling Part III Enhanced Time-Stepping Algorithms Part IV Quantum-Classical Simulations Part V Parallel Force Field Evaluation

I. Basic Values of Selection II. Interviewing Candidates III. Behavioral Event Interview (BEI) IV. Employee Testing And Selection V. Work Samples and Simulations

Molecular Insights into the D1R Agonist and D2R-D3R Antagonist Effects of the Natural Product (−)-Stepholidine_Molecular Modeling and Dynamics Simulations

R30 Model One of the simulations conducted as part of the GFDL-University Consortium project is a 17 year simulation in which the lower boundary conditions repeat the mean seasonal cycle. Attributes of the model simulation are given below

Lecture 9: Polyelectrolyte Hydrogels Last Day: Physical hydrogels Structure and chemistry Toda polyelectrolyte hydrogels, complexes, and coacervates rolyte multilayer theory of swelling in ionic hydrogels Reading S.K. De et aL., 'Equilibrium swelling and kinetics of pH-responsive hydrogels: Models experiments, and simulations

Application of MR2T2 algorithm in statistical mechanics Canonical ensemble: Distribution function: p(rN)=exp(-E(rN)/KT)/Q Q= JdrN exp(-E(rN)/kT) Different states of the Markov chain: In the application of Metropolis algorithm to a simulation of molecular system, the states of the Markov chain correspond to different configurations of the molecular system

What is a Monte Carlo simulation? Monte Carlo simulation is numerical method based on the extensive use of random numbers for solving different problems. Remark: Monte Carlo simulation can be used tostudy not only stochastic problems (e.g., diffusion) but also non stochastic ones (Monte Carlo

How to start up? Initial configuration: Criteria for choosing initial configuration: quick relaxation to the equilibrium state. Random initial configuration: Advantage: liquid-like, easy to generate. Drawback: substantial overlaps at high densities. Use: Monte-Carlo for systems without hard-core interactions. Not suitable for hard-core interactions and MD at high densities

Why one needs statistics for describing physical phenomena? Any measurable macroscopic property is an average over a very huge number of microscopic configurations. Time scale of thermal fluctuations and basic relaxations~fs(femto second, 10-15 second). During the time interval necessary for realizing a measurement, a macroscopic system undergoes the change of its microscopic configuration for many many times!