Zobrazeno 1 - 10
of 43
pro vyhledávání: '"Stefan Doerr"'
Autor:
Maciej Majewski, Adrià Pérez, Philipp Thölke, Stefan Doerr, Nicholas E. Charron, Toni Giorgino, Brooke E. Husic, Cecilia Clementi, Frank Noé, Gianni De Fabritiis
Publikováno v:
Nature Communications, Vol 14, Iss 1, Pp 1-13 (2023)
Abstract 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
Externí odkaz:
https://doaj.org/article/7874019063c44680acebcb0eb6d2fbc6
Autor:
Nieves Fernandez-Anez, Andrey Krasovskiy, Mortimer Müller, Harald Vacik, Jan Baetens, Emira Hukić, Marijana Kapovic Solomun, Irena Atanassova, Maria Glushkova, Igor Bogunović, Hana Fajković, Hakan Djuma, George Boustras, Martin Adámek, Miloslav Devetter, Michaela Hrabalikova, Dalibor Huska, Petra Martínez Barroso, Magdalena Daria Vaverková, David Zumr, Kalev Jõgiste, Marek Metslaid, Kajar Koster, Egle Köster, Jukka Pumpanen, Caius Ribeiro-Kumara, Simone Di Prima, Amandine Pastor, Cornelia Rumpel, Manuel Seeger, Ioannis Daliakopoulos, Evangelia Daskalakou, Aristeidis Koutroulis, Maria P. Papadopoulou, Kosmas Stampoulidis, Gavriil Xanthopoulos, Réka Aszalós, Deák Balázs, Miklós Kertész, Orsolya Valkó, David C. Finger, Throstur Thorsteinsson, Jessica Till, Sofia Bajocco, Antonio Gelsomino, Antonio Minervino Amodio, Agata Novara, Luca Salvati, Luciano Telesca, Nadia Ursino, Aris Jansons, Mara Kitenberga, Normunds Stivrins, Gediminas Brazaitis, Vitas Marozas, Olesea Cojocaru, Iachim Gumeniuc, Victor Sfecla, Anton Imeson, Sander Veraverbeke, Ragni Fjellgaard Mikalsen, Eugeniusz Koda, Piotr Osinski, Ana C. Meira Castro, João Pedro Nunes, Duarte Oom, Diana Vieira, Teodor Rusu, Srđan Bojović, Dragana Djordjevic, Zorica Popovic, Milan Protic, Sanja Sakan, Jan Glasa, Danica Kacikova, Lubomir Lichner, Andrea Majlingova, Jaroslav Vido, Mateja Ferk, Jure Tičar, Matija Zorn, Vesna Zupanc, M. Belén Hinojosa, Heike Knicker, Manuel Esteban Lucas-Borja, Juli Pausas, Nuria Prat-Guitart, Xavier Ubeda, Lara Vilar, Georgia Destouni, Navid Ghajarnia, Zahra Kalantari, Samaneh Seifollahi-Aghmiuni, Turgay Dindaroglu, Tugrul Yakupoglu, Thomas Smith, Stefan Doerr, Artemi Cerda
Publikováno v:
Air, Soil and Water Research, Vol 14 (2021)
Changes in climate, land use, and land management impact the occurrence and severity of wildland fires in many parts of the world. This is particularly evident in Europe, where ongoing changes in land use have strongly modified fire patterns over the
Externí odkaz:
https://doaj.org/article/2dabc99510954ccba57f2317ffe81553
Autor:
Amin Garbout, Craig J. Sturrock, Elena Armenise, Sujung Ahn, Robert W. Simmons, Stefan Doerr, Karl Ritz, Sacha J. Mooney
Publikováno v:
Vadose Zone Journal, Vol 17, Iss 1 (2018)
The surface of a material such as soil, as characterized by its topology and roughness, typically has a profound effect on its functional behavior. While nondestructive imaging techniques such as X-ray computed tomography (CT) have been used extensiv
Externí odkaz:
https://doaj.org/article/fe2cf1b1c07f4e298e402784a6b6cba4
Autor:
Alexios Chatzigoulas, Ioannis Andreadelis, Stefan Doerr, Christos Lamprakis, Anastasia Theodoropoulou, John Manchester, Camilo Velez-Vega, Jose Duca, Zoe Cournia
K-Ras4B is one the most frequently mutated proteins in cancer, yet mechanistic details of its activation such as its homodimerization on the membrane remain elusive. The structural determinants of K-Ras4B homodimerization have been debated with diffe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4f56b533fdd7dfaa074169030733f212
https://doi.org/10.1101/2022.10.04.510804
https://doi.org/10.1101/2022.10.04.510804
Autor:
Alejandro Varela-Rial, Iain Maryanow, Maciej Majewski, Stefan Doerr, Nikolai Schapin, José Jiménez-Luna, Gianni De Fabritiis
Publikováno v:
Journal of Chemical Information and Modeling
Deep learning has been successfully applied to structure-based protein-ligand affinity prediction, yet the black box nature of these models raises some questions. In a previous study, we presented KDEEP, a convolutional neural network that predicted
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9d883c397f29fcb37c5a46ddfd4a0cbb
http://hdl.handle.net/10230/52307
http://hdl.handle.net/10230/52307
Membrane Composition and Raf[CRD]-Membrane Attachment Are Driving Forces for K-Ras4B Dimer Stability
Autor:
Anastasia Theodoropoulou, Camilo Velez-Vega, Ioannis Andreadelis, Zoe Cournia, Sofia Kiriakidi, José S. Duca, John I. Manchester, Christos Lamprakis, Stefan Doerr, Alexios Chatzigoulas
Ras proteins are membrane-anchored GTPases that regulate key cellular signaling networks. It has been recently shown that different anionic lipid types can affect the properties of Ras in terms of dimerization/clustering on the cell membrane. To unde
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::63841579a7ef7effee5d356e96d04aa8
https://doi.org/10.26434/chemrxiv-2021-4pdzb
https://doi.org/10.26434/chemrxiv-2021-4pdzb
Autor:
Stefan Doerr, Gabriel Singer, Lukas Thuile Bistarelli, Matthew V. Talluto, Gabriel Sigmund, Caroline Poyntner, Cristina Santín
Publikováno v:
ACS Es&t Water
Wildfires produce large amounts of pyrogenic carbon (PyC), including charcoal, known for its chemical recalcitrance and sorption affinity for organic molecules. Wildfire-derived PyC can be transported to fluvial networks. Here it may alter the dissol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3ce9895c805388891a20f6b671f7e59a
https://doi.org/10.33774/chemrxiv-2021-gj27q-v2
https://doi.org/10.33774/chemrxiv-2021-gj27q-v2
Publikováno v:
Journal of chemical theory and computation. 16(7)
Sampling from the equilibrium distribution has always been a major problem in molecular simulations due to the very high dimensionality of the conformational space. Over several decades, many approaches have been used to overcome the problem. In part
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a8b195c011b212dae4146459473f47b1
https://pubmed.ncbi.nlm.nih.gov/32539384
https://pubmed.ncbi.nlm.nih.gov/32539384
Publikováno v:
Journal of Chemical Theory and Computation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=r3c4b2081b22::3c72c72e93c9202ef37332e8628e1db8