Zobrazeno 1 - 10
of 58
pro vyhledávání: '"Sebastian Thallmair"'
Autor:
José Losa, Simeon Leupold, Diego Alonso‐Martinez, Petteri Vainikka, Sebastian Thallmair, Katarzyna M Tych, Siewert J Marrink, Matthias Heinemann
Publikováno v:
Molecular Systems Biology, Vol 18, Iss 4, Pp n/a-n/a (2022)
Abstract Based on recent findings indicating that metabolism might be governed by a limit on the rate at which cells can dissipate Gibbs energy, in this Perspective, we propose a new mechanism of how metabolic activity could globally regulate biomole
Externí odkaz:
https://doaj.org/article/1980041f7bcf4bf68e003e71b2e91e9b
Autor:
Paulo C. T. Souza, Sebastian Thallmair, Paolo Conflitti, Carlos Ramírez-Palacios, Riccardo Alessandri, Stefano Raniolo, Vittorio Limongelli, Siewert J. Marrink
Publikováno v:
Nature Communications, Vol 11, Iss 1, Pp 1-11 (2020)
Computer-aided design of protein-ligand binding is important for the development of novel drugs. Here authors present an approach to use the recently re-parametrized coarse-grained Martini model to perform unbiased millisecond sampling of protein-lig
Externí odkaz:
https://doaj.org/article/6fb80fd1c6c248a096931d38d50177ec
Publikováno v:
Structural Dynamics, Vol 3, Iss 4, Pp 043205-043205-14 (2016)
Photoinduced bond cleavage is often employed for the generation of highly reactive carbocations in solution and to study their reactivity. Diphenylmethyl derivatives are prominent precursors in polar and moderately polar solvents like acetonitrile or
Externí odkaz:
https://doaj.org/article/fa95b1ccee8d4c189a99fcdafeaf7b52
Publikováno v:
Journal of Chemical Theory and Computation
We recently observed artificial temperature gradients in molecular dynamics (MD) simulations of phase-separating ternary lipid mixtures using the Martini 2 force field. We traced this artifact to insufficiently converged bond length constraints with
Autor:
Luís Borges-Araújo, Ana Borges-Araújo, Tugba Ozturk, Daniel P. Ramirez-Echemendia, Balázs Fábián, Timothy S. Carpenter, Sebastian Thallmair, Jonathan Barnoud, Helgi I. Ingólfsson, Gerhard Hummer, D. Peter Tieleman, Siewert J. Marrink, Paulo C. T. Souza, Manuel N. Melo
Cholesterol plays a crucial role in biomembranes by regulating various properties such as fluidity, rigidity, permeability, and organization of lipid bilayers. The latest version of the Martini model, Martini 3, offers significant improvements in int
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3cd6887c7103589fa255c0fe779e5130
https://doi.org/10.26434/chemrxiv-2023-lh7bq
https://doi.org/10.26434/chemrxiv-2023-lh7bq
Autor:
Fatemeh Azadi-Chegeni, Sebastian Thallmair, Meaghan E. Ward, Giorgio Perin, Siewert J. Marrink, Marc Baldus, Tomas Morosinotto, Anjali Pandit
Publikováno v:
Biophysical Journal, 121(3), 396-409
Biophysical Journal, 121(3):bpj.2021.12.039, 396-409. CELL PRESS
Biophys J
Biophysical Journal, 121(3):bpj.2021.12.039, 396-409. CELL PRESS
Biophys J
The xanthophyll cycle in the antenna of photosynthetic organisms under light stress is one of the most well-known processes in photosynthesis, but its role is not well understood. In the xanthophyll cycle, violaxanthin (Vio) is reversibly transformed
Autor:
Riccardo Alessandri, Sebastian Thallmair, Cristina Gil Herrero, Raúl Mera-Adasme, Siewert J. Marrink, Paulo C. T. Souza
Publikováno v:
A Practical Guide to Recent Advances in Multiscale Modeling and Simulation of Biomolecules ISBN: 9780735425248
Martini 3 is the new version of a widely used coarse-grained (CG) model that have been extensively parameterized to reproduce experimental and thermodynamic data. Based on a building-block approach, the new version shows a better coverage of the chem
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ace3a6733611bfa7c849514ecafe1123
https://doi.org/10.1063/9780735425279_001
https://doi.org/10.1063/9780735425279_001
Publikováno v:
ACS Sustainable Chemistry and Engineering, 9(51), 17338-17350. AMER CHEMICAL SOC
Deep eutectic solvents (DESs) are a more environmentally friendly, cost-effective, and recyclable alternative for ionic liquids. Since the number of possible deep eutectic solvents is very large, there are needs for effective methods to predict the p
Publikováno v:
ChemPhotoChem, 6(12):e202200170
Photoswitchable cross-linkers are light-responsive molecules that can be attached at two locations to a target biomolecule to modulate its activity. Under irradiation, the cross-linker changes the distance between the residues it spans, affecting the
Autor:
Carlos Ramírez-Palacios, Hein J. Wijma, Siewert J. Marrink, Mattijs E. Hooghwinkel, Nikolas Capra, Henriëtte J. Rozeboom, Qinglong Meng, Sebastian Thallmair, Dick B. Janssen, Andy-Mark W. H. Thunnissen
Publikováno v:
ACS Catalysis, 11(17), 10733-10747. AMER CHEMICAL SOC
ACS Catalysis
ACS Catalysis
ω-Transaminases (ω-TA) are attractive biocatalysts for the production of chiral amines from prochiral ketones via asymmetric synthesis. However, the substrate scope of ω-TAs is usually limited due to steric hindrance at the active site pockets. We