Zobrazeno 1 - 10
of 234
pro vyhledávání: '"Dörr, Stefan"'
Autor:
Pelaez, Raul P., Simeon, Guillem, Galvelis, Raimondas, Mirarchi, Antonio, Eastman, Peter, Doerr, Stefan, Thölke, Philipp, Markland, Thomas E., De Fabritiis, Gianni
Achieving a balance between computational speed, prediction accuracy, and universal applicability in molecular simulations has been a persistent challenge. This paper presents substantial advancements in the TorchMD-Net software, a pivotal step forwa
Externí odkaz:
http://arxiv.org/abs/2402.17660
PlayMolecule Viewer is a web-based data visualization toolkit designed to streamline the exploration of data resulting from structural bioinformatics or computer-aided drug design efforts. By harnessing state-of-the-art web technologies such as WebAs
Externí odkaz:
http://arxiv.org/abs/2312.14732
Autor:
Majewski, Maciej, Pérez, Adrià, Thölke, Philipp, Doerr, Stefan, Charron, Nicholas E., Giorgino, Toni, Husic, Brooke E., Clementi, Cecilia, Noé, Frank, De Fabritiis, Gianni
Publikováno v:
Nat Commun 14, 5739 (2023)
A generalized understanding of protein dynamics is an unsolved scientific problem, the solution of which is critical to the interpretation of the structure-function relationships that govern essential biological processes. Here, we approach this prob
Externí odkaz:
http://arxiv.org/abs/2212.07492
Autor:
Galvelis, Raimondas, Varela-Rial, Alejandro, Doerr, Stefan, Fino, Roberto, Eastman, Peter, Markland, Thomas E., Chodera, John D., De Fabritiis, Gianni
Machine learning potentials have emerged as a means to enhance the accuracy of biomolecular simulations. However, their application is constrained by the significant computational cost arising from the vast number of parameters compared to traditiona
Externí odkaz:
http://arxiv.org/abs/2201.08110
Autor:
Kelly, Julia, Kljun, Natascha, Cai, Zhanzhang, Doerr, Stefan H., D'Onofrio, Claudio, Holst, Thomas, Lehner, Irene, Lindroth, Anders, Thapa, Shangharsha, Vestin, Patrik, Santín, Cristina
Publikováno v:
In Agricultural and Forest Meteorology 15 May 2024 351
Autor:
Dukat, Paulina, Kelly, Julia, Doerr, Stefan H., Edvardsson, Johannes, Hölttä, Teemu S., Lehner, Irene, Lindroth, Anders, Santín, Cristina, Kljun, Natascha
Publikováno v:
In Agricultural and Forest Meteorology 15 March 2024 347
Autor:
Doerr, Stefan, Majewsk, Maciej, Pérez, Adrià, Krämer, Andreas, Clementi, Cecilia, Noe, Frank, Giorgino, Toni, De Fabritiis, Gianni
Molecular dynamics simulations provide a mechanistic description of molecules by relying on empirical potentials. The quality and transferability of such potentials can be improved leveraging data-driven models derived with machine learning approache
Externí odkaz:
http://arxiv.org/abs/2012.12106
Sampling from the equilibrium distribution has always been a major problem in molecular simulations due to the very high dimensionality of conformational space. Over several decades, many approaches have been used to overcome the problem. In particul
Externí odkaz:
http://arxiv.org/abs/2002.12582
Publikováno v:
In Journal of Hydrology X 1 August 2023 20
Publikováno v:
In Environmental Science and Policy August 2023 146:151-161