Results 51 to 60 of about 5,454,633 (299)

Interpreting the effects of DNA polymerase variants at the structural level

Molecular Oncology, EarlyView.
Using MAVISp and molecular dynamics simulations, we analyzed over 60 000 missense variants in POLE and POLD1 from ClinVar, COSMIC, cBioPortal, and saturation mutagenesis. Identified mechanistic indicators, including stability, binding, and long‐range, enable structural interpretation, providing ACMG‐like evidence for possible reclassification of VUS ...
Matteo Arnaudi, Karolina Krzesińska, Ludovica Beltrame, Pablo Sánchez‐Izquierdo Besora, Matteo Tiberti, Mef Nilbert, Anna Rohlin, Elena Papaleo   +7 more
wiley   +1 more source

Computer-Aided Protein Directed Evolution: a Review of Web Servers, Databases and other Computational Tools for Protein Engineering

Computational and Structural Biotechnology Journal, 2012
The combination of computational and directed evolution methods has proven a winning strategy for protein engineering. We refer to this approach as computer-aided protein directed evolution (CAPDE) and the review summarizes the recent developments in ...
Rajni Verma, Ulrich Schwaneberg, Danilo Roccatano   +2 more
doaj   +3 more sources

Computational Thinking in Solving Engineering Problems – A Conceptual Model

Asian Journal of Assessment in Teaching and Learning, 2021
Programming is an excellent approach to cultivating computational thinking (CT) skills lacking among current engineering undergraduate students. Although highly useful in teaching programming skills, physical, tangible programming tools available in the ...
Choon Hui Neo, Jee Khai Wong, Voon Chiet Chai, Yaw Long Chua, Yeh Huann Hoh   +4 more
doaj   +1 more source

Semantic interoperability and characterization of data provenance in computational molecular engineering [PDF]

Journal of Chemical and Engineering Data, 2019
By introducing a common representational system for metadata that describe the employed simulation workflows, diverse sources of data and platforms in computational molecular engineering, such as workflow management systems, can become interoperable at ...
M. Horsch, Christoph Niethammer, G. Boccardo, P. Carbone, S. Chiacchiera, M. Chiricotto, J. Elliott, V. Lobaskin, Philipp Neumann, Matthew Schiffels, M. Seaton, I. Todorov, J. Vrabec, W. Cavalcanti   +13 more
semanticscholar   +1 more source

Stimulator of interferon genes agonist augmented antitumor immunity of osimertinib in Egfr‐mutated lung cancer

Molecular Oncology, EarlyView.
Combining osimertinib with the STING agonist ADU‐S100 activates innate and adaptive immunity to overcome the non‐inflamed microenvironment of Egfr‐mutant lung cancer. This combination increases NK and CD8+ T‐cell infiltration, associated with activation of the STING‐IRF3 pathway and local immunogenic cell death.
Jun Nishimura, Tadahiro Kuribayashi, Johannes Brägelmann, Sachi Okawa, Masataka Taoka, Shunta Mori, Tomoka Nishimura, Takaaki Tanaka, Go Makimoto, Kiichiro Ninomiya, Kammei Rai, Eiki Ichihara, Ryohei Katayama, Katsuyuki Hotta, Masahiro Tabata, Yosuke Togashi, Yoshinobu Maeda, Martin L. Sos, Katsuyuki Kiura, Kadoaki Ohashi   +19 more
wiley   +1 more source

Integrated Computational Materials Engineering of Fire-Resistant Steels

Materials & Design
We explore a wide compositional space of low-carbon steel, containing 11 alloying elements, assess its feasibility for fire-resistant applications via modeling yield strength at elevated temperatures.
Alireza Zargaran, Timothy Alexander Listyawan, Shailendra Kumar Verma, Ji Hoon Kim, Jeremy Dudo, Changning Niu, Abhinav Saboo, Jiadong Gong, Hongseok Yang, Kyoungdoc Kim   +9 more
doaj   +1 more source

Computational Fluid Mechanics Methods and Applications in Marine Engineering

Journal of Marine Science and Engineering, 2023
Ocean flows and their interactions with marine structures, vehicles, etc [...]
Peng Du, Abdellatif Ouahsine, Haibao Hu, Xiaopeng Chen   +3 more
doaj   +1 more source

USP29‐regulated noncanonical stabilization of the hypoxia‐inducible factor‐α in aggressive prostate cancer

Molecular Oncology, EarlyView.
We identify USP29 as the only DUB mirroring CA9 expression, a marker of hypoxia and HIF pathway activation associated with PCA aggressiveness. USP29 stabilizes HIF‐1α and HIF‐2α via a noncanonical mechanism that is independent of PHD/pVHL activity yet relies on proteasomal regulation, establishing USP29 as a previously unrecognized regulator of hypoxic
Amelie S Schober, Leire Moreno‐Cugnon, Laura Martínez‐Pérez, Amaia Ercilla, Amaia Zabala‐Letona, Adrián Vicente‐Barrueco, Maider Fagoaga‐Eugui, Saioa Garcia‐Longarte, Blanca Calle‐Ciborro, Encarnación Pérez‐Andrés, Onintza Carlevaris, Sara Pozo, Isabel Mendizabal, Ugo Mayor, Arkaitz Carracedo, Violaine Sée, Edurne Berra   +16 more
wiley   +1 more source

Computational Study of Protein-Ligand Unbinding for Enzyme Engineering

Frontiers in Chemistry, 2019
The computational prediction of unbinding rate constants is presently an emerging topic in drug design. However, the importance of predicting kinetic rates is not restricted to pharmaceutical applications.
Sérgio M. Marques, Sérgio M. Marques, David Bednar, David Bednar, Jiri Damborsky, Jiri Damborsky   +5 more
doaj   +1 more source

Integrated computational materials engineering for advanced materials: A brief review

Computational materials science, 2019
After developing the simulation-based design approach of materials for decades, computational materials science/engineering present the power in accelerating the discoveries and the applications of novel advanced materials through a digital-twin design ...
W. Wang, Jinshan Li, Weimin Liu, Zi-kui Liu   +3 more
semanticscholar   +1 more source