Concept
Comparison of force-field implementations
Related publications (38)
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AbstractCalcium-Silicate-Hydrate (C-S-H) has been studied extensively over the last few decades to gain understanding toward the underlying mechanism of different stages during cement hydration. The variable stoichiometry and nanocrystallinity of C-S-H mak ...
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We provide an introduction to Gaussian process regression (GPR) machinelearning methods in computational materials science and chemistry. The focus of the present review is on the regression of atomistic properties: in particular, on the construction of in ...
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AMER PHYSICAL SOC2020Biomolecular Simulation: a Perspective from High Performance Computing
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WILEY-V C H VERLAG GMBH2020Accuracy of Molecular Simulation-Based Predictions of k(off) Values: A Metadynamics Study
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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
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EPFL2020The 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