Publications related to Synthesis, biology, computational studies and in vitro controlled release of new isoniazid-based adamantane derivatives

Live-cell imaging powered by computation

The proliferation of microscopy methods for live-cell imaging offers many new possibilities for users but can also be challenging to navigate. The prevailing challenge in live-cell fluorescence microscopy is capturing intra-cellular dynamics while preservi ...

Berlin2024

From Automated Bootstrapping to Collaborative Editing: A Framework for 4D City Reconstruction

Rémi Guillaume Petitpierre, Paul Robert Guhennec, Beatrice Vaienti, Didier Louis Dupertuis

We propose a framework for the construction of 4D scientific models for cities of the past. It leverages both the use of computational methods for bootstrapping, and a collaborative interface for visualisation and edition. This permits to continuously enri ...

Zenodo2023

Fast in vivo assay of creatine kinase activity in the human brain by P-31 magnetic resonance fingerprinting

Lijing Xin, Daniel Wenz, Mark Stephan Widmaier, Songi Lim

A new and efficient magnetisation transfer P-31 magnetic resonance fingerprinting (MT-P-31-MRF) approach is introduced to measure the creatine kinase metabolic rate kCK

{k}_{\mathrm{CK}}

between phosphocreatine (PCr) and adenosine triphosphate (ATP) i ...

WILEY2023

Computational tools and resources for designing new pathways to small molecules

Vassily Hatzimanikatis, Anastasia Sveshnikova

The metabolic engineering community relies on computational methods for pathway design to produce important small molecules in microbial hosts. Metabolic network databases are continuously curated and updated with known and novel reactions that expand the ...

CURRENT BIOLOGY LTD2022

LOD-Homogenization of Multiscale Eddy Current Problem in Time Domain

Xiaotao Ren

Devices fabricated from Soft Magnetic Composites (SMCs) are gaining popularity in research and application. The multiscale characteristics require special attention. Solving the quasi-statics Maxwell’s equations on such devices consumes huge time and memor ...

2021

Theoretical Prediction of Two-Dimensional Materials, Behavior, and Properties

Nicola Marzari

Predictive modeling of two-dimensional (2D) materials is at the crossroad of two current rapidly growing interests: 2D materials per se, massively sought after and explored in experimental laboratories, and materials theoretical-computational models in gen ...

2021

Facile One-Pot Assembly of Push-Pull Imines by a Selective C-F Substitution Process in Aryl Fluorides

Shubhajit Das

Herein, we report the synthesis of a series of push-pull imines by considering cyclic diamino substituent at the C-centre and fluoroaryl substituent at the N-centre. This has been achieved by a selective aromatic nucleophilic substitution of different fluo ...

WILEY-V C H VERLAG GMBH2020

Atomistic modeling of the solid-liquid interface of metals and alloys

Edoardo Baldi

Solidification is a phase transformation of utmost importance in material science, for it largely controls materials' microstructure on which a wide range of mechanical properties depends. Almost every human artifact undergoes a transformation that leads t ...

EPFL2020

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Michele Ceriotti, Fabio Pietrucci

Machine learning encompasses tools and algorithms that are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as well, where machine learning offers promises of extracting valuable information from t ...

AMER CHEMICAL SOC2020

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Michele Ceriotti, Fabio Pietrucci

Machine learning encompasses tools and algorithms that are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as well, where machine learning offers promises of extracting valuable information from t ...

2020

Synthesis, biology, computational studies and in vitro controlled release of new isoniazid-based adamantane derivatives

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Live-cell imaging powered by computation

From Automated Bootstrapping to Collaborative Editing: A Framework for 4D City Reconstruction

Fast in vivo assay of creatine kinase activity in the human brain by P-31 magnetic resonance fingerprinting

Computational tools and resources for designing new pathways to small molecules

LOD-Homogenization of Multiscale Eddy Current Problem in Time Domain

Theoretical Prediction of Two-Dimensional Materials, Behavior, and Properties

Facile One-Pot Assembly of Push-Pull Imines by a Selective C-F Substitution Process in Aryl Fluorides

Atomistic modeling of the solid-liquid interface of metals and alloys

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Live-cell imaging powered by computation

From Automated Bootstrapping to Collaborative Editing: A Framework for 4D City Reconstruction

Atomistic modeling of the solid-liquid interface of metals and alloys

Computational tools and resources for designing new pathways to small molecules

Facile One-Pot Assembly of Push-Pull Imines by a Selective C-F Substitution Process in Aryl Fluorides

Theoretical Prediction of Two-Dimensional Materials, Behavior, and Properties

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

LOD-Homogenization of Multiscale Eddy Current Problem in Time Domain

Fast in vivo assay of creatine kinase activity in the human brain by P-31 magnetic resonance fingerprinting