Free-Energy Calculations. A Mathematical Perspective

Videos from CMO Workshop 15w5128

, University of California San Diego — Skaggs School of Pharmacy
- 10:08
Binding free energy, enthalpy and entropy: statistical thermodynamics and computational approaches
Watch video | Download video: 201507200921-Gilson.mp4 (400M)
, University of Grenoble and CNRS, LiPhy
- 12:19
Alkali clusters interacting with a helium droplet: Equilibrium shapes from non-equilibrium path-integral free-energy simulations
Watch video | Download video: 201507201154-Calvo.mp4 (213M)
, University of California at Irvine
- 12:51
Successes and challenges in calculating binding free energies from molecular simulations
Watch video | Download video: 201507201223-Mobley.mp4 (236M)
, École Polytechnique
- 15:29
Electrostatic free energies in infinite molecular systems: Does conditional convergence matter?
Watch video | Download video: 201507201503-Simonson.mp4 (222M)
, Argonne National Laboratory
- 17:05
Quantifying protein-protein binding energy and entropy using molecular dynamics simulations
Watch video | Download video: 201507201647-Jo.mp4 (152M)
, University of Texas at Austin
- 10:01
Sampling of pathways, trajectories, and trajectory fragments to estimate kinetics and free energies
Watch video | Download video: 201507210901-Elber.mp4 (503M)
, Ecole des Ponts
- 10:33
Error estimates for the computation of transport coefficients
Watch video | Download video: 201507211003-Stoltz.mp4 (251M)
, NASA Ames Research Center
- 11:32
Free Energies from non-equilibrium simulations: The case of transmembrane ion transport
Watch video | Download video: 201507211104-Pohorille.mp4 (236M)
, New York University
- 12:13
Stratification of Markov processes for rare event simulation
Watch video | Download video: 201507211140-Weare.mp4 (278M)
, Ecole Nationale des Ponts et Chaussees
- 12:46
Reduced models for computing the dynamics of reaction coordinates
Watch video | Download video: 201507211219-Legoll.mp4 (228M)
, Colorado State University
- 16:52
Mathematical framework for exact milestoning
Watch video | Download video: 201507211630-Aristoff.mp4 (185M)
, CNRS
- 15:59
Free energy isn't free: From intuition to computation, and back again
Watch video | Download video: 201507221508-Henin.mp4 (430M)
, Florida State University
- 16:33
Orthogonal space sampling of hierarchical energy landscapes for free energy calculations
Watch video | Download video: 201507221607-Yang.mp4 (226M)
, Nagoya University
- 17:30
Generalized-ensemble algorithms for calculations of ligand affinity
Watch video | Download video: 201507221702-Okamoto.mp4 (235M)
, University of Chicago
- 18:03
Quasiequilibrium methods applied to the convergence analysis and improvement of metadynamics
Watch video | Download video: 201507221735-Dama.mp4 (239M)
, Freie Universität Berlin
- 18:29
Transition-based reweighting analysis method
Watch video | Download video: 201507221806-Paul.mp4 (131M)
, LTCI, CNRS and Télécom ParisTech
- 09:57
Mathematical aspects of adaptive samplers: application to free energy calculation
Watch video | Download video: 201507230906-Fort.mp4 (432M)
, Ecole Nationale des Ponts et Chaussées
- 10:32
Analysis of discrete space versions of the self-healing umbrella sampling and well-tempered metadynamics algorithms
Watch video | Download video: 201507231004-Jourdain.mp4 (237M)
, University of Lugano
- 11:37
Reduced variance Monte Carlo for doubly intractable problems exploiting multi-core architectures
Watch video | Download video: 201507231104-Mira.mp4 (278M)
, University of Edinburgh
- 12:48
Enhanced sampling using extended stochastic dynamics
Watch video | Download video: 201507231220-Leimkuhler.mp4 (238M)
, SISSA
- 15:35
Alessandro Laio: Multidimensional free energy landscapes from bias-exchange metadynamics
Watch video | Download video: 201507231504-Laio.mp4 (262M)
, Université Pierre et Marie Curie
- 16:24
About stochastic waves and adaptive multilevel splitting
Watch video | Download video: 201507231601-Guyader.mp4 (200M)
, University of Colorado Boulder
- 17:04
Reweighting from the mixture distribution as a unifying formalism for carrying out and analyzing free energy calculations
Watch video | Download video: 201507231629-Shirts.mp4 (300M)
, SISSA
- 09:32
Mapping complex free energy landscapes by fast search-and-find of density peaks
Watch video | Download video: 201507240905-Garcia.mp4 (228M)
, Kansas State University
- 10:03
Enhanced sampling through atomistic-coarse coupling
Watch video | Download video: 201507240941-Comer.mp4 (187M)
, Ecole des Ponts ParisTech, CERMICS
- 10:44
Accelerated dynamics
Watch video | Download video: 201507241012-Lelievre.mp4 (269M)
, University of Illinois at Urbana-Champaign
- 11:37
Determination of membrane permeabilities from first principles
Watch video | Download video: 201507241102-Chipot.mp4 (299M)