Machine learning-guided protein engineering
Recent progress in engineering highly promising biocatalysts has increasingly involved
machine learning methods. These methods leverage existing experimental and simulation …
machine learning methods. These methods leverage existing experimental and simulation …
[HTML][HTML] From machine learning to deep learning: Advances of the recent data-driven paradigm shift in medicine and healthcare
The medicine and healthcare sector has been evolving and advancing very fast. The
advancement has been initiated and shaped by the applications of data-driven, robust, and …
advancement has been initiated and shaped by the applications of data-driven, robust, and …
MEN1 mutations mediate clinical resistance to menin inhibition
Chromatin-binding proteins are critical regulators of cell state in haematopoiesis,. Acute
leukaemias driven by rearrangement of the mixed lineage leukaemia 1 gene (KMT2A r) or …
leukaemias driven by rearrangement of the mixed lineage leukaemia 1 gene (KMT2A r) or …
Open-source machine learning in computational chemistry
A Hagg, KN Kirschner - Journal of Chemical Information and …, 2023 - ACS Publications
The field of computational chemistry has seen a significant increase in the integration of
machine learning concepts and algorithms. In this Perspective, we surveyed 179 open …
machine learning concepts and algorithms. In this Perspective, we surveyed 179 open …
Folding@ home: Achievements from over 20 years of citizen science herald the exascale era
Simulations of biomolecules have enormous potential to inform our understanding of biology
but require extremely demanding calculations. For over 20 years, the Folding@ home …
but require extremely demanding calculations. For over 20 years, the Folding@ home …
Exploring and learning the universe of protein allostery using artificial intelligence augmented biophysical and computational approaches
Allosteric mechanisms are commonly employed regulatory tools used by proteins to
orchestrate complex biochemical processes and control communications in cells. The …
orchestrate complex biochemical processes and control communications in cells. The …
SARS-CoV-2 Nsp16 activation mechanism and a cryptic pocket with pan-coronavirus antiviral potential
Coronaviruses have caused multiple epidemics in the past two decades, in addition to the
current COVID-19 pandemic that is severely damaging global health and the economy …
current COVID-19 pandemic that is severely damaging global health and the economy …
Can molecular dynamics simulations improve predictions of protein-ligand binding affinity with machine learning?
Binding affinity prediction largely determines the discovery efficiency of lead compounds in
drug discovery. Recently, machine learning (ML)-based approaches have attracted much …
drug discovery. Recently, machine learning (ML)-based approaches have attracted much …
Exploring Conformational Landscapes and Cryptic Binding Pockets in Distinct Functional States of the SARS-CoV-2 Omicron BA. 1 and BA. 2 Trimers: Mutation …
G Verkhivker, M Alshahrani, G Gupta - Viruses, 2023 - mdpi.com
A significant body of experimental structures of SARS-CoV-2 spike trimers for the BA. 1 and
BA. 2 variants revealed a considerable plasticity of the spike protein and the emergence of …
BA. 2 variants revealed a considerable plasticity of the spike protein and the emergence of …
Recent advances in machine learning variant effect prediction tools for protein engineering
Proteins are Nature's molecular machinery and comprise diverse roles while consisting of
chemically similar building blocks. In recent years, protein engineering and design have …
chemically similar building blocks. In recent years, protein engineering and design have …