Free-Energy Calculations. A Mathematical Perspective
Videos from CMO Workshop
Michael Gilson, University of California San Diego — Skaggs School of Pharmacy
Monday Jul 20, 2015 09:21 - 10:08
Binding free energy, enthalpy and entropy: statistical thermodynamics and computational approaches
Florent Calvo, University of Grenoble and CNRS, LiPhy
Monday Jul 20, 2015 11:54 - 12:19
Alkali clusters interacting with a helium droplet: Equilibrium shapes from non-equilibrium path-integral free-energy simulations
David Mobley, University of California at Irvine
Monday Jul 20, 2015 12:23 - 12:51
Successes and challenges in calculating binding free energies from molecular simulations
Thomas Simonson, École Polytechnique
Monday Jul 20, 2015 15:03 - 15:29
Electrostatic free energies in infinite molecular systems: Does conditional convergence matter?
Sunhwan Jo, Argonne National Laboratory
Monday Jul 20, 2015 16:47 - 17:05
Quantifying protein-protein binding energy and entropy using molecular dynamics simulations
Ron Elber, University of Texas at Austin
Tuesday Jul 21, 2015 09:01 - 10:01
Sampling of pathways, trajectories, and trajectory fragments to estimate kinetics and free energies
Gabriel Stoltz, Ecole des Ponts
Tuesday Jul 21, 2015 10:03 - 10:33
Error estimates for the computation of transport coefficients
Andrew Pohorille, NASA Ames Research Center
Tuesday Jul 21, 2015 11:04 - 11:32
Free Energies from non-equilibrium simulations: The case of transmembrane ion transport
Jonathan Weare, New York University
Tuesday Jul 21, 2015 11:40 - 12:13
Stratification of Markov processes for rare event simulation
Frédéric Legoll, Ecole Nationale des Ponts et Chaussees
Tuesday Jul 21, 2015 12:19 - 12:46
Reduced models for computing the dynamics of reaction coordinates
David Aristoff, Colorado State University
Tuesday Jul 21, 2015 16:30 - 16:52
Mathematical framework for exact milestoning
Jérôme Hénin, CNRS
Wednesday Jul 22, 2015 15:08 - 15:59
Free energy isn't free: From intuition to computation, and back again
Wei Yang, Florida State University
Wednesday Jul 22, 2015 16:07 - 16:33
Orthogonal space sampling of hierarchical energy landscapes for free energy calculations
Yuko Okamoto, Nagoya University
Wednesday Jul 22, 2015 17:02 - 17:30
Generalized-ensemble algorithms for calculations of ligand affinity
James Dama, University of Chicago
Wednesday Jul 22, 2015 17:35 - 18:03
Quasiequilibrium methods applied to the convergence analysis and improvement of metadynamics
Fabian Paul, Freie Universität Berlin
Wednesday Jul 22, 2015 18:06 - 18:29
Transition-based reweighting analysis method
Gersende Fort, LTCI, CNRS and Télécom ParisTech
Thursday Jul 23, 2015 09:06 - 09:57
Mathematical aspects of adaptive samplers: application to free energy calculation
Benjamin Jourdain, Ecole Nationale des Ponts et Chaussées
Thursday Jul 23, 2015 10:04 - 10:32
Analysis of discrete space versions of the self-healing umbrella sampling and well-tempered metadynamics algorithms
Antonietta Mira, University of Lugano
Thursday Jul 23, 2015 11:04 - 11:37
Reduced variance Monte Carlo for doubly intractable problems exploiting multi-core architectures
Benedict Leimkuhler, University of Edinburgh
Thursday Jul 23, 2015 12:20 - 12:48
Enhanced sampling using extended stochastic dynamics
Alessandro Laio, SISSA
Thursday Jul 23, 2015 15:04 - 15:35
Alessandro Laio: Multidimensional free energy landscapes from bias-exchange metadynamics
Arnaud Guyader, Université Pierre et Marie Curie
Thursday Jul 23, 2015 16:01 - 16:24
About stochastic waves and adaptive multilevel splitting
Michael Shirts, University of Colorado Boulder
Thursday Jul 23, 2015 16:29 - 17:04
Reweighting from the mixture distribution as a unifying formalism for carrying out and analyzing free energy calculations
Alejandro Rodriguez Garcia, SISSA
Friday Jul 24, 2015 09:05 - 09:32
Mapping complex free energy landscapes by fast search-and-find of density peaks
Jeffrey Comer, Kansas State University
Friday Jul 24, 2015 09:41 - 10:03
Enhanced sampling through atomistic-coarse coupling
Tony Lelièvre, Ecole des Ponts ParisTech, CERMICS
Friday Jul 24, 2015 10:12 - 10:44
Accelerated dynamics
Christophe Chipot, University of Illinois at Urbana-Champaign
Friday Jul 24, 2015 11:02 - 11:37
Determination of membrane permeabilities from first principles
