CDOCKER and $$\lambda$$λ-dynamics for prospective prediction in D3R Grand Challenge 2
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Computer-Aided Molecular Design"
DOI: 10.1007/s10822-017-0050-5
Abstract: The opportunity to prospectively predict ligand bound poses and free energies of binding to the Farnesoid X Receptor in the D3R Grand Challenge 2 provided a useful exercise to evaluate CHARMM based docking (CDOCKER) and… read more here.
Keywords: cdocker; structure; lambda dynamics; grand challenge ... See more keywords
Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computer-Aided Molecular Design"
DOI: 10.1007/s10822-017-0075-9
Abstract: Computer-aided drug design has become an integral part of drug discovery and development in the pharmaceutical and biotechnology industry, and is nowadays extensively used in the lead identification and lead optimization phases. The drug design… read more here.
Keywords: binding affinities; challenge; relative binding; physics based ... See more keywords
Predicting binding poses and affinity ranking in D3R Grand Challenge using PL-PatchSurfer2.0
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computer-Aided Molecular Design"
DOI: 10.1007/s10822-019-00222-y
Abstract: Computational prediction of protein–ligand interactions is a useful approach that aids the drug discovery process. Two major tasks of computational approaches are to predict the docking pose of a compound in a known binding pocket… read more here.
Keywords: binding poses; challenge; affinity; predicting binding ... See more keywords
Sampling and refinement protocols for template-based macrocycle docking: 2018 D3R Grand Challenge 4
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computer-Aided Molecular Design"
DOI: 10.1007/s10822-019-00257-1
Abstract: We describe a new template-based method for docking flexible ligands such as macrocycles to proteins. It combines Monte-Carlo energy minimization on the manifold, a fast manifold search method, with BRIKARD for complex flexible ligand searching,… read more here.
Keywords: protocols template; sampling refinement; template based; refinement protocols ... See more keywords
Elsevier 3D Printing Grand Challenge
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DOI: 10.1016/j.mtcomm.2018.05.007
Abstract: Abstract The Elsevier 3D Printing Grand Challenge aims to support innovative ideas and solutions using additive manufacturing technology to advance healthcare, education, clean water, food, energy, transportation, and heavy manufacturing while protecting our natural environment… read more here.
Keywords: elsevier printing; grand challenge; printing grand;
The grand challenge of cellulosic biofuels
Sign Up to like & getrecommendations! Published in 2017 at "Nature Biotechnology"
DOI: 10.1038/nbt.3976
Abstract: VOLUME 35 NUMBER 10 OCTOBER 2017 NATURE BIOTECHNOLOGY Bioenergy is responsible directly and indirectly for almost 3 million global jobs globally—about the same as photovoltaics and three times that of wind—with liquid biofuels responsible for… read more here.
Keywords: challenge cellulosic; cellulosic biofuels; grand challenge;
Another Grand Challenge: Diversity in Environmental Engineering
Sign Up to like & getrecommendations! Published in 2017 at "Environmental Engineering Science"
DOI: 10.1089/ees.2017.0337
Abstract: Abstract As efforts to address grand challenges in engineering move forward, one important challenge has been conspicuously absent—improving diversity in science, technology, engineering, and math ... read more here.
Keywords: engineering; diversity; another grand; environmental engineering ... See more keywords
Governance mechanisms enabling inter-organizational adaptation: Lessons from grand challenge R&D programs
Sign Up to like & getrecommendations! Published in 2020 at "Science and Public Policy"
DOI: 10.1093/scipol/scaa003
Abstract: From climate change to terrorism, the world is confronting complex, trans-national problems. As a contemporary response, governments and non-profit organizations have established grand challenge programs, consisting of multi-sector research and development partnerships, to access innovative… read more here.
Keywords: governance mechanisms; mechanisms enabling; grand challenge; inter organizational ... See more keywords
Safety as a Grand Challenge in Pervasive Computing: Using Feminist Epistemologies to Shift the Paradigm From Security to Safety
Sign Up to like & getrecommendations! Published in 2022 at "IEEE Pervasive Computing"
DOI: 10.1109/mprv.2022.3182222
Abstract: Designers and developers of pervasive technologies have started to address privacy concerns. However, little work has been done to address the numerous safety concerns for specific social and population groups that fall outside conventional threat… read more here.
Keywords: safety; pervasive computing; using feminist; safety grand ... See more keywords
Managing the grand challenge of biological threats to food production: The importance of institutional logics for managing Australian biosecurity
Sign Up to like & getrecommendations! Published in 2019 at "Australian Journal of Management"
DOI: 10.1177/0312896219867997
Abstract: This article argues that an institutional logics framework is critical for developing a shared responsibility approach to managing the grand challenge of biosecurity in Australian agriculture. We identify the dominant logics evident in the Australian… read more here.
Keywords: managing grand; biosecurity; institutional logics; grand challenge ... See more keywords
The directed assembly grand challenge network
Sign Up to like & getrecommendations! Published in 2017 at "Chemistry Central Journal"
DOI: 10.1186/s13065-017-0303-3
Abstract: © The Author(s) 2017. This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit… read more here.
Keywords: network; challenge; chemistry; directed assembly ... See more keywords