4 papers · ranked by Valyu relevance
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Classical molecular dynamics (MD) simulation is the most computationally efficient way to model large molecular systems atomistically for extended periods; however, due to fixed forcefield parameters, incorporating on-the-fly quantum reactions is not straightforward. Reactive Step-Based Molecular Dynamics (RSMD) is a…
Andrew Simmonett, Bernard Brooks, Thomas Darden
Evaluation of noncovalent electrostatic interactions is the dominant bottleneck in classical molecular dynamics simulations, and evaluation of Coulombic matrix elements similarly limits quantum mechanical self consistent field calculations. These difficulties are a result of the Coulomb operator’s slow decay, which…
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Today, machine learning models are employed extensively to predict the physicochemical and biological properties of molecules. Their performance is typically evaluated on in-distribution (ID) data, i.e., data originating from the same distribution as the training data. However, the real-world applications of such…
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Ongoing research involving electronic spin-dependent dynamics, such as chiral- induced spin selectivity, is providing impetus to revise our understanding of nuclear en- tanglement with electronic spatial and spin degrees of freedom. In a spin-independent setting, non-adiabatic couplings are well-known mediators of…