Results 121 to 130 of about 17,712,238 (346)

Automated generation of structure datasets for machine learning potentials and alloys

npj Computational Materials
We propose a strategy for generating unbiased and systematically extendable training data for machine learning interatomic potentials (MLIP) for multicomponent alloys, called Automated Small SYmmetric Structure Training or ASSYST.
Marvin Poul, Liam Huber, Jörg Neugebauer   +2 more
doaj   +1 more source

Pharmacophore Selection and Redesign of Non-nucleotide Inhibitors of Anthrax Edema Factor

Toxins, 2012
Antibiotic treatment may fail to protect individuals, if not started early enough, after infection with Bacillus anthracis, due to the continuing activity of toxins that the bacterium produces.
Maria Estrella Jimenez, Laurie E. Sower, Mary A. Walter, Scott R. Gilbertson, Johnny W. Peterson, John J. Kanalas, Jian Gao, Lili Ma, Deliang Chen, Catherine H. Schein   +9 more
doaj   +1 more source

Accurate computational design of three-dimensional protein crystals

Nature Materials, 2023
Zhe Li, Shunzhi Wang, U. Nattermann, A. Bera, Andrew J. Borst, Muammer Y Yaman, M. J. Bick, Erin C. Yang, W. Sheffler, Byeongdu Lee, Soenke Seifert, Greg L Hura, Hannah Nguyen, A. Kang, Radhika Dalal, Joshua M. Lubner, Y. Hsia, Hugh K. Haddox, A. Courbet, Q. Dowling, Marcos C. Miranda, Andrew Favor, Ali Etemadi, N. Edman, Wei Yang, C. Weidle, B. Sankaran, B. Negahdari, Michael B. Ross, D. Ginger, David Baker   +30 more
semanticscholar   +1 more source

Understanding bio‐based polymers: A study of origins, properties, biodegradation and their impact on health and the environment

FEBS Open Bio, EarlyView.
This review provides an overview of bio‐based polymer sources, their unique functional properties and their environmental impact, and addresses their role as sustainable alternatives. It discusses end‐of‐life options, including composting and anaerobic digestion for renewable energy.
Sabina Kolbl Repinc, Blaž Stres, Mirica Karlovits, Igor Karlovits, Petra Jerič, Ondrej Panák, Anja Verbič, Blaž Likozar, Uroš Novak   +8 more
wiley   +1 more source

Magnetic order in the computational 2D materials database (C2DB) from high throughput spin spiral calculations

npj Computational Materials
We report high throughput computational screening for magnetic ground state order in 2D materials. The workflow is based on spin spiral calculations and yields the magnetic order in terms of a two-dimensional ordering vector Q. We then include spin-orbit
Joachim Sødequist, Thomas Olsen
doaj   +1 more source

Adaptive design strategies for buildings’ retrofit in response to climate change

Agathón, 2019
The urban temperature raising related to climate change on-going phenomenons as a consequence of greenhouse gas concentration’s increasing, the performance flaws of Italian construction, particularly of the one built between ‘70s and ‘90s, the ...
Giulio Davino, Eduardo Bassolino
doaj   +1 more source

Computational design of small transcription activating RNAs for versatile and dynamic gene regulation

Nature Communications, 2017
A longstanding goal of synthetic biology has been the programmable control of cellular functions. Central to this is the creation of versatile regulatory toolsets that allow for programmable control of gene expression.
J. Chappell, Alexandra M. Westbrook, Matthew S. Verosloff, J. Lucks   +3 more
semanticscholar   +1 more source

Intelligent computational sketching support for conceptual design [PDF]

, 2001
Sketches, with their flexibility and suggestiveness, are in many ways ideal for expressing emerging design concepts. This can be seen from the fact that the process of representing early designs by free-hand drawings was used as far back as in the early ...
Duffy, Alex H.B., Lee, Byungsuk, Lim, Sungwoo   +2 more
core   +1 more source

Chameleon sequences reveal structural effects in proteins representing micelle‐like distribution of hydrophobicity

FEBS Open Bio, EarlyView.
Amino acids sequence of two different proteins with the same sequence (chameleon sequence—black boxes) represent in 3D structure of the proteins different secondary structures: HHHH—helical and BBB—Beta‐structural. The chains folded in water environment adopt different III‐order structures in which the chameleon fragments appear to adopt similar status
Irena Roterman, Katarzyna Stapor, Leszek Konieczny, Krzysztof Gądek, Piotr Nowakowski   +4 more
wiley   +1 more source

Computational design of trimeric influenza neutralizing proteins targeting the hemagglutinin receptor binding site

Nature Biotechnology, 2017
Many viral surface glycoproteins and cell surface receptors are homo-oligomers, and thus can potentially be targeted by geometrically matched homo-oligomers that engage all subunits simultaneously to attain high avidity and/or lock subunits together. The
Eva-Maria Strauch, S. Bernard, David La, A. Bohn, Peter S. Lee, Caitlin E. Anderson, Travis Nieusma, C. Holstein, N. Garcia, K. Hooper, Rashmi Ravichandran, Jorgen W. Nelson, W. Sheffler, J. Bloom, Kelly K. Lee, A. Ward, P. Yager, D. Fuller, I. Wilson, D. Baker   +19 more
semanticscholar   +1 more source