Zobrazeno 1 - 10
of 925
pro vyhledávání: '"Béreau"'
We propose to compute solvation free energies via thermodynamic integration along a neural-network potential interpolating between two target Hamiltonians. We use a stochastic interpolant to define an interpolation between the distributions at the le
Externí odkaz:
http://arxiv.org/abs/2410.15815
Despite their wide use and far-reaching implications, molecular dynamics (MD) simulations suffer from a lack of both traceability and reproducibility. We introduce Martignac: computational workflows for the coarse-grained (CG) Martini force field. Ma
Externí odkaz:
http://arxiv.org/abs/2409.15478
Thermodynamic integration (TI) offers a rigorous method for estimating free-energy differences by integrating over a sequence of interpolating conformational ensembles. However, TI calculations are computationally expensive and typically limited to c
Externí odkaz:
http://arxiv.org/abs/2406.02313
Autor:
Bauer, Stefan, Benner, Peter, Bereau, Tristan, Blum, Volker, Boley, Mario, Carbogno, Christian, Catlow, C. Richard A., Dehm, Gerhard, Eibl, Sebastian, Ernstorfer, Ralph, Fekete, Ádám, Foppa, Lucas, Fratzl, Peter, Freysoldt, Christoph, Gault, Baptiste, Ghiringhelli, Luca M., Giri, Sajal K., Gladyshev, Anton, Goyal, Pawan, Hattrick-Simpers, Jason, Kabalan, Lara, Karpov, Petr, Khorrami, Mohammad S., Koch, Christoph, Kokott, Sebastian, Kosch, Thomas, Kowalec, Igor, Kremer, Kurt, Leitherer, Andreas, Li, Yue, Liebscher, Christian H., Logsdail, Andrew J., Lu, Zhongwei, Luong, Felix, Marek, Andreas, Merz, Florian, Mianroodi, Jaber R., Neugebauer, Jörg, Pei, Zongrui, Purcell, Thomas A. R., Raabe, Dierk, Rampp, Markus, Rossi, Mariana, Rost, Jan-Michael, Saal, James, Saalmann, Ulf, Sasidhar, Kasturi Narasimha, Saxena, Alaukik, Sbailò, Luigi, Scheidgen, Markus, Schloz, Marcel, Schmidt, Daniel F., Teshuva, Simon, Trunschke, Annette, Wei, Ye, Weikum, Gerhard, Xian, R. Patrick, Yao, Yi, Yin, Junqi, Zhao, Meng, Scheffler, Matthias
Science is and always has been based on data, but the terms "data-centric" and the "4th paradigm of" materials research indicate a radical change in how information is retrieved, handled and research is performed. It signifies a transformative shift
Externí odkaz:
http://arxiv.org/abs/2402.10932
Grigoriev and Podolskii (2018) have established a tropical analogue of the effective Nullstellensatz, showing that a system of tropical polynomial equations is solvable if and only if a linearized system obtained from a truncated Macaulay matrix is s
Externí odkaz:
http://arxiv.org/abs/2312.05859
Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an atomic re
Externí odkaz:
http://arxiv.org/abs/2302.09909
Publikováno v:
Patient Preference and Adherence, Vol 2013, Iss default, Pp 369-377 (2013)
Éric Toussirot,1–4 Fabrice Michel,5 Matthieu Béreau,6 Delphine Binda1,7 1Clinical Investigation Center – Biotherapy CBT-506, University Hospital of Besançon, Besançon, France; 2Department of Rheumatology, University Hospital of Besançon, Bes
Externí odkaz:
https://doaj.org/article/229cab61b53e49418b0c078ea3153dfe
Publikováno v:
ACS Food Sci. Technol. 2022, 2, 11, 1773--1780
The primary structures of peptides, originating from food proteins, affect their taste. Connecting primary structure to taste, however, is difficult because the size of the peptide sequence space increases exponentially with increasing peptide length
Externí odkaz:
http://arxiv.org/abs/2208.08826
Autor:
Ghiringhelli, Luca M., Baldauf, Carsten, Bereau, Tristan, Brockhauser, Sandor, Carbogno, Christian, Chamanara, Javad, Cozzini, Stefano, Curtarolo, Stefano, Draxl, Claudia, Dwaraknath, Shyam, Fekete, Ádám, Kermode, James, Koch, Christoph T., Kühbach, Markus, Ladines, Alvin Noe, Lambrix, Patrick, Lenz-Himmer, Maja-Olivia, Levchenko, Sergey, Oliveira, Micael, Michalchuk, Adam, Miller, Ron, Onat, Berk, Pavone, Pasquale, Pizzi, Giovanni, Regler, Benjamin, Rignanese, Gian-Marco, Schaarschmidt, Jörg, Scheidgen, Markus, Schneidewind, Astrid, Sheveleva, Tatyana, Su, Chuanxun, Usvyat, Denis, Valsson, Omar, Wöll, Christof, Scheffler, Matthias
The expansive production of data in materials science, their widespread sharing and repurposing requires educated support and stewardship. In order to ensure that this need helps rather than hinders scientific work, the implementation of the FAIR-dat
Externí odkaz:
http://arxiv.org/abs/2205.14774
Autor:
Scheffler, Matthias, Aeschlimann, Martin, Albrecht, Martin, Bereau, Tristan, Bungartz, Hans-Joachim, Felser, Claudia, Greiner, Mark, Groß, Axel, Koch, Christoph T., Kremer, Kurt, Nagel, Wolfgang E., Scheidgen, Markus, Wöll, Christof, Draxl, Claudia
Publikováno v:
Nature 604, 635 (2022)
The prosperity and lifestyle of our society are very much governed by achievements in condensed matter physics, chemistry and materials science, because new products for sectors such as energy, the environment, health, mobility and information techno
Externí odkaz:
http://arxiv.org/abs/2204.13240