Zobrazeno 1 - 10
of 1 016
pro vyhledávání: '"Henin, P"'
Autor:
Lagardère, Louis, Maurin, Lise, Adjoua, Olivier, Hage, Krystel El, Monmarché, Pierre, Piquemal, Jean-Philip, Hénin, Jérôme
Publikováno v:
Journal of Chemical Theory and Computation 20 (2024) 4481-4498
We introduce an efficient and robust method to compute alchemical free energy differences, resulting from the application of multiple walker Adaptive Biasing Force (ABF) in conjunction with strongly damped Langevin $\lambda$-dynamics. Unbiased alchem
Externí odkaz:
http://arxiv.org/abs/2307.08006
Autor:
N. A. Hubbard, C. C. C. Bauer, V. Siless, R. P. Auerbach, J. S. Elam, I. R. Frosch, A. Henin, S. G. Hofmann, M. R. Hodge, R. Jones, P. Lenzini, N. Lo, A. T. Park, D. A. Pizzagalli, F. Vaz-DeSouza, J. D. E. Gabrieli, S. Whitfield-Gabrieli, A. Yendiki, S. S. Ghosh
Publikováno v:
Scientific Data, Vol 11, Iss 1, Pp 1-15 (2024)
Abstract This article describes primary data and resources available from the Boston Adolescent Neuroimaging of Depression and Anxiety (BANDA) study, a novel arm of the Human Connectome Project (HCP). Data were collected from 215 adolescents (14–17
Externí odkaz:
https://doaj.org/article/4d82146951eb487395d21caf284e9bc0
In molecular dynamics simulations in the NPT ensemble at constant pressure, the size and shape of the periodic simulation box fluctuate with time. For particle images far from the origin, the rescaling of the box by the barostat results in unbounded
Externí odkaz:
http://arxiv.org/abs/2303.09418
Generating a Boltzmann distribution in high dimension has recently been achieved with Normalizing Flows, which enable fast and exact computation of the generated density, and thus unbiased estimation of expectations. However, current implementations
Externí odkaz:
http://arxiv.org/abs/2301.05475
Autor:
Reile Janssen, Lize Cuypers, Lies Laenen, Els Keyaerts, Kurt Beuselinck, Sunita Janssenswillen, Bram Slechten, Jannes Bode, Elke Wollants, Kristel Van Laethem, Annabel Rector, Mandy Bloemen, Anke Sijmons, Nathalie de Schaetzen, Arnaud Capron, Kurt Van Baelen, Thierry Pascal, Céline Vermeiren, Fabrice Bureau, Jo Vandesompele, Pieter De Smet, Wouter Uten, Hugues Malonne, Pierre Kerkhofs, Jo De Cock, Veerle Matheeussen, Bruno Verhasselt, Laurent Gillet, Gautier Detry, Bertrand Bearzatto, Jonathan Degosserie, Coralie Henin, Gregor Pairoux, COVID-19 Genomics Belgium Consortium, Piet Maes, Marc Van Ranst, Katrien Lagrou, Elisabeth Dequeker, Emmanuel André
Publikováno v:
Virology Journal, Vol 21, Iss 1, Pp 1-17 (2024)
Abstract Since the onset of the coronavirus disease (COVID-19) pandemic in Belgium, UZ/KU Leuven has played a crucial role as the National Reference Centre (NRC) for respiratory pathogens, to be the first Belgian laboratory to develop and implement l
Externí odkaz:
https://doaj.org/article/9c2e68e9c67a4a0499475f6f4e2cdd5d
Publikováno v:
Living J. Comput. Mol. Sci, 4(1), 1583 (2022)
Enhanced sampling algorithms have emerged as powerful methods to extend the utility of molecular dynamics simulations and allow the sampling of larger portions of the configuration space of complex systems in a given amount of simulation time. This r
Externí odkaz:
http://arxiv.org/abs/2202.04164
Autor:
Gaia Pellegrini, Roberto Fedele, Daniela Carmagnola, Claudia Dellavia, Giorgio Pagni, Dolaji Henin, Gianguido Cossellu, Sabrine Fessi, Giulio Rasperini
Publikováno v:
Medicina, Vol 60, Iss 10, p 1673 (2024)
Background and Objectives: Periodontal therapy aims to arrest the progression of periodontal diseases and possibly to regenerate the periodontal apparatus. To shift healing from repair to regeneration, the blood clot that fills the periodontal defect
Externí odkaz:
https://doaj.org/article/199f1ee6e4a7450795e940aba640dfd2
Publikováno v:
Journal of Chemical Theory and Computation, 2022
The Collective Variables Dashboard is a software tool for real-time, seamless exploration of molecular structures and trajectories in a customizable space of collective variables. The Dashboard arises from the integration of the Collective Variables
Externí odkaz:
http://arxiv.org/abs/2110.08758
Autor:
Hénin, Jérôme
Publikováno v:
Journal of Chemical Theory and Computation, 2021
Enhanced sampling and free energy calculation algorithms of the Thermodynamic Integration family (such as the Adaptive Biasing Force method, ABF) are not based on the direct computation of a free energy surface, but rather of its gradient. Integratin
Externí odkaz:
http://arxiv.org/abs/2107.08511
Autor:
Duboué-Dijon, Elise, Hénin, Jérôme
Publikováno v:
J. Chem. Phys. 154, 204101 (2021)
The theory behind computation of absolute binding free energies using explicit-solvent molecular simulations is well-established, yet somewhat complex, with counter-intuitive aspects. This leads to frequent frustration, common misconceptions, and som
Externí odkaz:
http://arxiv.org/abs/2102.06089