Speaker
Description
Generating large amplitude conformational changes of complex biomolecules remains a challenge. This talk will review recent work on this problem, based on novel insights on loop closure techniques coupling kinematic models in dihedral angle spaces and MCMC sampling techniques of the Hit-and-Run type. Along the way, I will discuss connections with density of states calculations and thermodynamics.
Refs available from http://www-sop.inria.fr/teams/abs/publications/frederic-cazals.html
Enhanced conformational exploration of protein loops using a global parameterization of the backbone geometry
T. O'Donnell, and F. Cazals
J. Comp. Chem., 2023
Geometric constraints within tripeptides and the existence of tripeptide reconstructions
T. O'Donnell, and V. Agashe, and F. Cazals
J. Comp. Chem., 2023
Efficient computation of the the volume of a polytope in high-dimensions using Piecewise Deterministic Markov Processes
A. Chevallier, and F. Cazals, and P. Fearnhead
AISTATS, 2022
Wang-Landau algorithm: an adapted random walk to boost convergence
A. Chevallier, and F. Cazals
J. of Computational Physics, 410 (1), 2020
| Submitting to: | Integrative Computational Biology workshop |
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