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Computational design of serine hydrolases. [PDF]

Science
The design of enzymes with complex active sites that mediate multistep reactions remains an outstanding challenge. With serine hydrolases as a model system, we combined the generative capabilities of RFdiffusion with an ensemble generation method for ...
Lauko A, Pellock SJ, Sumida KH, Anishchenko I, Juergens D, Ahern W, Jeung J, Shida AF, Hunt A, Kalvet I, Norn C, Humphreys IR, Jamieson C, Krishna R, Kipnis Y, Kang A, Brackenbrough E, Bera AK, Sankaran B, Houk KN, Baker D.   +20 more
europepmc   +2 more sources

Computational protein design [PDF]

Nature Reviews Methods Primers
Combining molecular modelling, machine-learned models and an increasingly detailed understanding of protein chemistry and physics, computational protein design and human expertise have been able to produce new protein structures, assemblies and functions that do not exist in nature. Currently, generative deep-learning-based methods, which exploit large
Katherine I. Albanese, Sophie Barbe, Shunsuke Tagami, Derek N. Woolfson, Thomas Schiex   +4 more
openaire   +3 more sources

Computational design of microarchitected porous electrodes for redox flow batteries [PDF]

Journal of Power Sources, 2021
Porous flow-through electrodes are used as the core reactive component across electrochemical technologies. Controlling the fluid flow, species transport, and reactive environment is critical to attaining high performance. However, conventional electrode
Victor A. Beck, Jonathan J. Wong, C. Jekel, D. Tortorelli, Sarah E. Baker, E. Duoss, M. Worsley   +6 more
semanticscholar   +1 more source

Mathematical Reconstruction of Patient-Specific Vascular Networks Based on Clinical Images and Global Optimization

IEEE Access, 2021
Cancer is a major cause of death worldwide and becomes particularly threatening once it begins to metastasize. During metastasis, the blood vessels serve as pathways for cancerous cell transportation and hence are crucial for understanding cancer growth.
Junhong Shen, Abdul Hannan Faruqi, Yifan Jiang, Nima Maftoon   +3 more
doaj   +1 more source

Robotic automation and unsupervised cluster assisted modeling for solving the forward and reverse design problem of paper airplanes

Scientific Reports, 2023
Although often regarded a childhood toy, the design of paper airplanes is subtly complex. The design space and mapping from geometry to distance flown is highly nonlinear and probabilistic where a single airplane design exhibits a multitude of trajectory
Nana Obayashi, Kai Junge, Stefan Ilić, Josie Hughes   +3 more
doaj   +1 more source

Quantifying Specific Operation Airborne Collision Risk through Monte Carlo Simulation

Aerospace, 2023
Integration of Uncrewed Aircraft into unsegregated airspace requires robust and objective risk assessment in order to prevent exposure of existing airspace users to additional risk.
Aliaksei Pilko, Mario Ferraro, James Scanlan   +2 more
doaj   +1 more source

Computational protein design [PDF]

Structure, 1999
A 'protein design cycle', involving cycling between theory and experiment, has led to recent advances in rational protein design. A reductionist approach, in which protein positions are classified by their local environments, has aided development of an appropriate energy expression. The computational principles and practicalities of the protein design
Street, Arthur G., Mayo, Stephen L.
openaire   +3 more sources

Exploring and machine learning structural instabilities in 2D materials

npj Computational Materials, 2023
We address the problem of predicting the zero-temperature dynamical stability (DS) of a periodic crystal without computing its full phonon band structure.
Simone Manti, Mark Kamper Svendsen, Nikolaj R. Knøsgaard, Peder M. Lyngby, Kristian S. Thygesen   +4 more
doaj   +1 more source

Advanced Timber Construction Industry: A Review of 350 Multi-Storey Timber Projects from 2000–2021

Buildings, 2022
Throughout the last two decades the timber building sector has experienced a steady growth in multi-storey construction. Although there has been a growing number of research focused on trends, benefits, and disadvantages in timber construction from ...
Hana Svatoš-Ražnjević, Luis Orozco, Achim Menges   +2 more
doaj   +1 more source

COMPUTATIONAL DESIGN FOR FUTURISTIC ENVIRONMENTALLY ADAPTIVE BUILDING FORMS AND STRUCTURES

Architecture and Engineering, 2023
Introduction: With the rapid development in computational design, both architectural design and representation processes have witnessed a revolutionary change from the analog to the digital medium, opening new doors for adaptability in the architectural ...

semanticscholar   +1 more source