Chemistry
Listando 10 trabajos de la institución 40
Lista de trabajos en el área Chemistry
Mentions
99
Twitter
0
Wikipedia
31
News
0
Policy
Article
Back to Normal: An Old Physics Route to Reduce SARS-CoV-2 Transmission in Indoor Spaces
Garcia de Abajo, F. Javier; Javier Hernandez, Rufino; Kaminer, Ido; Meyerhans, Andreas; Rosell-Llompart, Joan; Sanchez-Elsner, Tilman
ACS NANO
1936-0851 (2020)
DOI /
10.1021/acsnano.0c04596
Green submitted, Green published, Bronze
Mentions
70
Twitter
0
Wikipedia
10
News
0
Policy
Article
Bioactivity descriptors for uncharacterized chemical compounds
Bertoni, Martino; Duran-Frigola, Miquel; Badia-i-Mompel, Pau; Pauls, Eduardo; Orozco-Ruiz, Modesto; Guitart-Pla, Oriol; Alcalde, Victor; Diaz, Victor M.; Berenguer-Llergo, Antoni; Brun-Heath, Isabelle; Villegas, Nuria; Garcia de Herreros, Antonio; Aloy, Pa
NATURE COMMUNICATIONS
(2021)
DOI /
10.1038/s41467-021-24150-4
Green published, Gold
Mentions
89
Twitter
0
Wikipedia
4
News
0
Policy
Article
K-DEEP: Protein-Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks
Jimenez, Jose; Skalic, Miha; Martinez-Rosell, Gerard; de Fabritiis, Gianni
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2018)
DOI /
10.1021/acs.jcim.7b00650
Mentions
16
Twitter
0
Wikipedia
8
News
0
Policy
Article
Pushing the analytical limits: new insights into complex mixtures using mass spectra segments of constant ultrahigh resolving power
Lozano, Diana Catalina Palacio; Gavard, Remy; Arenas-Diaz, Juan P.; Thomas, Mary J.; Stranz, David D.; Mejia-Ospino, Enrique; Guzman, Alexander; Spencer, Simon E. F.; Rossell, David; Barrow, Mark P.
CHEMICAL SCIENCE
2041-6520 (2019)
DOI /
10.1039/c9sc02903f
Gold DOAJ, Green published
Mentions
115
Twitter
0
Wikipedia
0
News
0
Policy
Article
TorchMD: A Deep Learning Framework for Molecular Simulations
Doerr, Stefan; Majewski, Maciej; Perez, Adria; Kramer, Andreas; Clementi, Cecilia; Noe, Frank; Giorgino, Toni; de Fabritiis, Gianni
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
1549-9618 (2021)
DOI /
10.1021/acs.jctc.0c01343
Mentions
109
Twitter
0
Wikipedia
0
News
0
Policy
Article
Machine Learning of Coarse-Grained Molecular Dynamics Force Fields
Wang, Jiang; Olsson, Simon; Wehmeyer, Christoph; Perez, Adria; Charron, Nicholas E.; de Fabritiis, Gianni; Noe, Frank; Clementi, Cecilia
ACS CENTRAL SCIENCE
2374-7943 (2019)
DOI /
10.1021/acscentsci.8b00913
Gold DOAJ, Green published
Mentions
2
Twitter
0
Wikipedia
6
News
0
Policy
Review
Multiscale Regulation of the Intervertebral Disc: Achievements in Experimental, In Silico, and Regenerative Research
Baumgartner, Laura; Wuertz-Kozak, Karin; Le Maitre, Christine L.; Wignall, Francis; Richardson, Stephen M.; Hoyland, Judith; Ruiz Wills, Carlos; Gonzalez Ballester, Miguel A.; Neidlin, Michael; Alexopoulos, Leonidas G.; Noailly, Jerome
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
1661-6596 (2021)
DOI /
10.3390/ijms22020703
Gold DOAJ, Green accepted, Green published
Mentions
38
Twitter
0
Wikipedia
1
News
0
Policy
Article
Complete protein-protein association kinetics in atomic detail revealed by molecular dynamics simulations and Markov modelling
Plattner, Nuria; Doerr, Stefan; de Fabritiis, Gianni; Noe, Frank
NATURE CHEMISTRY
1755-4330 (2017)
DOI /
10.1038/nchem.2785
Mentions
82
Twitter
0
Wikipedia
0
News
0
Policy
Article
Coarse graining molecular dynamics with graph neural networks
Husic, Brooke E.; Charron, Nicholas E.; Lemm, Dominik; Wang, Jiang; Perez, Adria; Majewski, Maciej; Kramer, Andreas; Chen, Yaoyi; Olsson, Simon; de Fabritiis, Gianni; Noe, Frank; Clementi, Cecilia
JOURNAL OF CHEMICAL PHYSICS
0021-9606 (2020)
DOI /
10.1063/5.0026133
Mentions
16
Twitter
0
Wikipedia
3
News
0
Policy
Article
Mechanistic insights into dopaminergic and serotonergic neurotransmission - concerted interactions with helices 5 and 6 drive the functional outcome
Stepniewski, Tomasz Maciej; Mancini, Arturo; Agren, Richard; Torrens-Fontanals, Mariona; Semache, Meriem; Bouvier, Michel; Sahlholm, Kristoffer; Breton, Billy; Selent, Jana
CHEMICAL SCIENCE
2041-6520 (2021)
DOI /
10.1039/d1sc00749a
Gold
