Concept

Comparison of force-field implementations

Publications associées (38)

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Despite governing heat management in any realistic device, the microscopic mechanisms of heat transport in all-solid-state electrolytes are poorly known: existing calculations, all based on simplistic semi-empirical models, are unreliable for superionic co ...

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Many-body descriptors are widely used to represent atomic environments in the construction of machine-learned interatomic potentials and more broadly for fitting, classification, and embedding tasks on atomic structures. There is a widespread belief in the ...

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The k(off) values of ligands unbinding to proteins are key parameters for drug discovery. Their predictions based on molecular simulation may under- or overestimate experiment in a system- and/or technique-dependent way. Here we use an established method-i ...

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Accelerating materials discovery for solid state electrolytes

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The development of new solid-state electrolytes is a key step in improving the performance and safety of battery technology. Although the use of first-principle methods has proved invaluable in better understanding the process at play in these materials, ...

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The Role of Post-translational Modifications on the Energy Landscape of Huntingtin N-Terminus

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Huntington disease is a neurodegenerative disease characterized by a polymorphic tract of polyglutamine repeats in exon 1 of the huntingtin protein, which is thought to be responsible for protein aggregation and neuronal death. The polyglutamine tract is p ...

2019

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