Schedule
Wednesday, 11.03.2020
- 09:00 - 13:45: Registration
- 13:50 - 14:00: Welcome word
- 14:00 - 14:35: Chris Chipot
"Advances in free-energy calculations targeting millisecond biological events" - 14:35 - 15:10: Tanja Schilling
"Computation of free energies of disordered phases" - 15:10 - 15:30: Christina Schindler
"Large-scale assessment of binding free energy calculations in active drug discovery
projects" - 15:30 - 15:50: Yuliya Smirnova
"Minimum free-energy paths of fusion intermediates" - 15:50 - 16:10: Alberto Pérez de Alba Ortiz
"Multiple-walker multiple-path-metadynamics captures competing transition mechanisms
in high-dimensional free energy landscapes" - 16:10 - 16:40: Coffee break
- 16:40 - 17:15: Jutta Rogal
"Neural network based path collective variables for enhanced sampling of phase
transformations" - 17:15 - 17:50: Omar Valsson
"Recent Developments and Applications of Variationally Enhanced Sampling" - 17.50 - 18:10: Andrej Berg
"Conformational Analysis of Dual-Scale Simulations of Ubiquitin Chains" - 18:10 - 18:30: Fabrizio Creazzo
"Oxygen evolution reaction at the (110)-Co3O4/water interface:electrocatalysis by
MetD & DFT-MD simulations" - 18:45 - 22:00: Poster session
Thursday, 12.03.2020
- 09:00 - 09:35: Pavel Jungwirth
"Ion pairing in aqueous salt solutions: Free energy profiles from ab initio and force field
molecular dynamics" - 09:35 - 10:10: Siewert-Jan Marrink
"Protein-ligand binding free energies with the MARTINI model" - 10:10 - 10:30: Dustin Kaiser
"In pursuit of accurate single-molecule entropies" - 10:30 - 10:50: Michael Engel
"Free energy landscape of colloidal clusters in spherical confinement" - 10:50 - 11:20: Coffee break
- 11:20 - 11:55: Bojan Zagrovic
"A common computational framework for the analysis of configurational entropy and allosteric
communication in biomolecules" - 11:55 - 12:30: Fabio Pietrucci
"tba" - 12:30 - 13:45: Lunch break (Mensa)
- 13:45 - 14:20: Giovanni Bussi
"tba" - 14:20 - 14:55: Martin Zacharias
"DNA deformation and recognition studied with Molecular Dynamics Free Energy simulations" - 14:55 - 15:30: Marialore Sulpizi
"tba" - 15:30 - 15:50: Gareth Tribello
"Calculating surface excess free energies" - 15:50 - 16:20: Coffee break
- 16:20 - 16:55: Steffen Wolf
"Protein-ligand dynamics on multi-second timescales from sub-μs atomistic simulations" - 16:55 - 17:15: Martin Reinhardt
"Determining free energy differences through variational morphing" - 17:15 - 17:55: David Glowacki
"tba" - 17:55 - 18:00: Closing remarks
- 19:30 - 22:00: Conference Dinner
- 09:00 - 09:35: Pavel Jungwirth
Friday, 13.03.2020
- 08:30 - 10:30: Hands-on Session I
- 10:30 - 10:50: Coffee break
- 10:50 - 12:50: Hands-on Session II
- 13:00 - 14:00: Lunch break (Mensa)
- 14:00 - 15:30: Hands-on Session III
- 15:30: Closing