[HTML][HTML] Machine learning in electron microscopy for advanced nanocharacterization: current developments, available tools and future outlook
In the last few years, electron microscopy has experienced a new methodological paradigm
aimed to fix the bottlenecks and overcome the challenges of its analytical workflow. Machine …
aimed to fix the bottlenecks and overcome the challenges of its analytical workflow. Machine …
[HTML][HTML] Stapled peptides inhibitors: a new window for target drug discovery
AM Ali, J Atmaj, N Van Oosterwijk, MR Groves… - Computational and …, 2019 - Elsevier
Protein-protein interaction (PPI) is a hot topic in clinical research as protein networking has a
major impact in human disease. Such PPIs are potential drugs targets, leading to the need …
major impact in human disease. Such PPIs are potential drugs targets, leading to the need …
[HTML][HTML] Enabling selective zinc-ion intercalation by a eutectic electrolyte for practical anodeless zinc batteries
Two major challenges hinder the advance of aqueous zinc metal batteries for sustainable
stationary storage:(1) achieving predominant Zn-ion (de) intercalation at the oxide cathode …
stationary storage:(1) achieving predominant Zn-ion (de) intercalation at the oxide cathode …
[HTML][HTML] SARS-CoV-2 RBD antibodies that maximize breadth and resistance to escape
An ideal therapeutic anti-SARS-CoV-2 antibody would resist viral escape,–, have activity
against diverse sarbecoviruses,,–, and be highly protective through viral neutralization,,–and …
against diverse sarbecoviruses,,–, and be highly protective through viral neutralization,,–and …
Martini 3: a general purpose force field for coarse-grained molecular dynamics
The coarse-grained Martini force field is widely used in biomolecular simulations. Here we
present the refined model, Martini 3 (http://cgmartini. nl), with an improved interaction …
present the refined model, Martini 3 (http://cgmartini. nl), with an improved interaction …
[HTML][HTML] High entropy liquid electrolytes for lithium batteries
High-entropy alloys/compounds have large configurational entropy by introducing multiple
components, showing improved functional properties that exceed those of conventional …
components, showing improved functional properties that exceed those of conventional …
Transmissible SARS-CoV-2 variants with resistance to clinical protease inhibitors
Vaccines and drugs have helped reduce disease severity and blunt the spread of severe
acute respiratory syndrome coronavirus 2 (SARS-CoV-2). However, ongoing virus …
acute respiratory syndrome coronavirus 2 (SARS-CoV-2). However, ongoing virus …
[HTML][HTML] Machine-guided path sampling to discover mechanisms of molecular self-organization
Molecular self-organization driven by concerted many-body interactions produces the
ordered structures that define both inanimate and living matter. Here we present an …
ordered structures that define both inanimate and living matter. Here we present an …
[HTML][HTML] ProLIF: a library to encode molecular interactions as fingerprints
C Bouysset, S Fiorucci - Journal of cheminformatics, 2021 - Springer
Interaction fingerprints are vector representations that summarize the three-dimensional
nature of interactions in molecular complexes, typically formed between a protein and a …
nature of interactions in molecular complexes, typically formed between a protein and a …
[HTML][HTML] A suite of tutorials for the WESTPA rare-events sampling software [Article v1. 0]
The weighted ensemble (WE) strategy has been demonstrated to be highly efficient in
generating pathways and rate constants for rare events such as protein folding and protein …
generating pathways and rate constants for rare events such as protein folding and protein …