Results 31 to 40 of about 104,037 (262)

Structural and Genomic Insights Into Pyrazinamide Resistance in Mycobacterium tuberculosis Underlie Differences Between Ancient and Modern Lineages

Frontiers in Molecular Biosciences, 2021
Resistance to drugs used to treat tuberculosis disease (TB) continues to remain a public health burden, with missense point mutations in the underlying Mycobacterium tuberculosis bacteria described for nearly all anti-TB drugs.
Tanushree Tunstall, Jody Phelan, Charlotte Eccleston, Taane G. Clark, Taane G. Clark, Nicholas Furnham   +5 more
doaj   +1 more source

A Two-Step Machine Learning Method for Predicting the Formation Energy of Ternary Compounds

Computation, 2023
Predicting the chemical stability of yet-to-be-discovered materials is an important aspect of the discovery and development of virtual materials. The conventional approach for computing the enthalpy of formation based on ab initio methods is time ...
Varadarajan Rengaraj, Sebastian Jost, Franz Bethke, Christian Plessl, Hossein Mirhosseini, Andrea Walther, Thomas D. Kühne   +6 more
doaj   +1 more source

Mechanistic study of TFE3 breakage in TFE3-rearranged renal cell carcinoma: the perspective of non-canonical DNA structures and their stability

Frontiers in Genetics
Background/ObjectivesTo address the unelucidated mechanisms of breakpoint formation in TFE3-rearranged renal cell carcinoma (TFE3-rRCC), this study characterizes breakpoint distribution within the TFE3 gene.
Xiaopo Zhang, Qinshuang Dang, Xinghe Pan, Zhenggen Deng, Yanhao Xu, Weidong Gan, Weidong Gan, Weidong Gan, Hongqian Guo   +8 more
doaj   +1 more source

Thermodynamic Evaluation of Carbide Precipitates in 2.25Cr¾ 1.0Mo Steel for Determination of Service Degradation [PDF]

Materials Research, 2002
The 2.25Cr¾1.0Mo steel is widely used in petroleum refining units, for example, in pressure vessels, working under severe operational conditions. Due to the high temperatures of some processes, many phenomena such as precipitation of carbides and their ...
Bojan A. Marinkovic, Roberto R. de Avillez, Simone Kessler Barros, Fernando C. Rizzo Assunção   +3 more
doaj   +1 more source

Computational characterization of the structural and mechanical properties of AlxCoCrFeNiTi1−x high entropy alloys

Materials Research Express, 2019
AlCoCrFeNiTi is one kind of high entropy alloys with potential applications in aerospace, electronics and machinery manufacturing, etc. Its microstructure, thermodynamic and mechanical properties vary with Al and Ti contents. The disordered structures of
Nanyun Bao, Jie Zuo, Zhenyu Du, Mingli Yang, Gang Jiang, Li Zhang   +5 more
doaj   +1 more source

Reconstructing enzyme evolution by protein engineering

FEBS Letters, EarlyView.
Natural enzyme evolution can be retraced by protein engineering methods such as directed evolution, rational design, and ancestral sequence reconstruction. These approaches reveal how enzymes emerged from ligand‐binding scaffolds, developed varying substrate preferences, formed oligomeric complexes, adapted to environmental changes, and evolved novel ...
Lukas Drexler, Markus R. Busch, Reinhard Sterner   +2 more
wiley   +1 more source

Molecular dynamics simulations of positively selected codons in FcγRI reveal novel biochemical binding properties

FEBS Open Bio, EarlyView.
Evolutionary analysis across 32 placental mammals identified positive selection at residues H148 and W149 in the immune receptor FcγR1. Ancestral reconstruction combined with molecular dynamics simulations reveals how these mutations may influence receptor structure and dynamics, providing insight into the evolution of antibody recognition and immune ...
David A. Young, Omar Arias‐Gaguancela, Fiona Gibson, Morgan Grainger, Jodie Score, Amit Nathubhai, Mauricio Cafiero, Lee Richard Machado   +7 more
wiley   +1 more source

Directed evolution of enzymes at the crossroads of tradition and innovation

FEBS Open Bio, EarlyView.
An iterative cycle of data‐driven enzyme optimization comprising four stages: genetic diversification of a template enzyme, expression of protein variants, high‐throughput evaluation, and machine‐learning‐guided redesign of the next variant library.
Maria Tomkova, Andrej Mirossay, Erik Sedlak   +2 more
wiley   +1 more source

Molecular characterization of covRS mutations in M1UK Streptococcus pyogenes

FEBS Open Bio, EarlyView.
Group A Streptococcus (GAS) acquires covRS mutations driving a hypervirulent bacterial state, frequently associated with invasive disease‐like necrotizing fasciitis. We demonstrate that the newly emerged M1UK GAS lineage can also acquire these mutations.
Jarrad Pritchard, Emma‐Jayne Proctor, Jiawa Wang, Nikolas P. Johnston, Andrew Hayes, Georgia McCorkell, Haibo Yu, Jai Tree, Mark R. Davies, Mark J. Walker, Ronald Sluyter, Stephan Brouwer, Martina L. Sanderson‐Smith   +12 more
wiley   +1 more source

Thermodynamic Stability and Electronic Properties of Graphene Nanoflakes

C
We conducted a large set of ab initio density functional theory computations to model a variety of hammer-terminated graphene nanoflakes—finite counterparts of armchair graphene nanoribbons.
Raffaella Soave, Fausto Cargnoni, Mario Italo Trioni   +2 more
doaj   +1 more source