2021
DOI: 10.21203/rs.3.rs-605435/v1
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Fast and Accurate Estimation of Gas-Phase Entropy from the Molecular Surface Curvature

Abstract: Estimating entropy is crucial for understanding and modifying biological systems, such as protein-ligand binding. Current computational methods to estimate entropy require extensive, or at times prohibitively extensive, computational resources. This article presents SHAPE (SHape-based Accurate Predictor of Entropy), a new method that estimates the gas-phase entropy of small molecules purely from their surface geometry. The gas-phase entropy of small molecules can be computed in ≈ 0.01 CPU hours with an average… Show more

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