5 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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We present a graph-based proof of the size-extensivity of the first-order exchange energy in symmetry-adapted perturbation theory (SAPT). The connectedness of the exchange energy expression can be established via derivatives of chromatic polynomials $\chi'_G(x)$ evaluated at $x=0$. The proof holds to all orders of the…
Gunther Schadow, Yulia Borodina, Victorien Delannée, Wolf-Dietrich Ihlenfeldt + 2 more
There are numerous formats and data models for describing reaction-related data. However, each offers only a limited coverage of the multitude of information that can be of interest to a broad user base in the context of chemical reactions. Structured Product Labeling (SPL) is a robust yet fairly light public XML…
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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…