Birs- 15w5128: Free-Energy Calculations. A Mathematical Perspective
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Title: Binding free energy, enthalpy and entropy: statistical thermodynamics and computational approaches
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Title: Alkali clusters interacting with a helium droplet: Equilibrium shapes from non-equilibrium path-integral free-energy simulations
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Title: Successes and challenges in calculating binding free energies from molecular simulations
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Title: Electrostatic free energies in infinite molecular systems: Does conditional convergence matter?
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Title: Quantifying protein-protein binding energy and entropy using molecular dynamics simulations
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Title: Sampling of pathways, trajectories, and trajectory fragments to estimate kinetics and free energies
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Title: Error estimates for the computation of transport coefficients
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Title: Free Energies from non-equilibrium simulations: The case of transmembrane ion transport
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Title: Stratification of Markov processes for rare event simulation
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Title: Reduced models for computing the dynamics of reaction coordinates
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Title: Mathematical framework for exact milestoning
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Title: Free energy isn't free: From intuition to computation, and back again
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Title: Orthogonal space sampling of hierarchical energy landscapes for free energy calculations
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Title: Generalized-ensemble algorithms for calculations of ligand affinity
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Title: Quasiequilibrium methods applied to the convergence analysis and improvement of metadynamics
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Title: Transition-based reweighting analysis method
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Title: Mathematical aspects of adaptive samplers: application to free energy calculation
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Title: Analysis of discrete space versions of the self-healing umbrella sampling and well-tempered metadynamics algorithms
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Title: Reduced variance Monte Carlo for doubly intractable problems exploiting multi-core architectures
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Title: Enhanced sampling using extended stochastic dynamics
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