Dataset Information

Validity of Go models: comparison with a solvent-shielded empirical energy decomposition.

ABSTRACT: Do G?-type model potentials provide a valid approach for studying protein folding? They have been widely used for this purpose because of their simplicity and the speed of simulations based on their use. The essential assumption in such models is that only contact interactions existing in the native state determine the energy surface of a polypeptide chain, even for non-native configurations sampled along folding trajectories. Here we use an all-atom molecular mechanics energy function to investigate the adequacy of G?-type potentials. We show that, although the contact approximation is accurate, non-native contributions to the energy can be significant. The assumed relation between residue-residue interaction energies and the number of contacts between them is found to be only approximate. By contrast, individual residue energies correlate very well with the number of contacts. The results demonstrate that models based on the latter should give meaningful results (e.g., as used to interpret phi values), whereas those that depend on the former are only qualitative, at best.

SUBMITTER: Paci E

PROVIDER: S-EPMC1302383 | biostudies-other | 2002 Dec

REPOSITORIES: biostudies-other

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Validity of Gō models: comparison with a solvent-shielded empirical energy decomposition.

Paci Emanuele E Vendruscolo Michele M Karplus Martin M

Biophysical journal 20021201 6

Do Gō-type model potentials provide a valid approach for studying protein folding? They have been widely used for this purpose because of their simplicity and the speed of simulations based on their use. The essential assumption in such models is that only contact interactions existing in the native state determine the energy surface of a polypeptide chain, even for non-native configurations sampled along folding trajectories. Here we use an all-atom molecular mechanics energy function to invest ...[more]

PMID: 12496075

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Project description:PurposeThe radiologists' workload is increasing, and computational imaging techniques may have the potential to identify visually unequivocal lesions, so that the radiologist can focus on equivocal and critical cases. The purpose of this study was to assess radiomics versus dual-energy CT (DECT) material decomposition to objectively distinguish visually unequivocal abdominal lymphoma and benign lymph nodes.MethodsRetrospectively, 72 patients [m, 47; age, 63.5 (27-87) years] with nodal lymphoma (n = 27) or benign abdominal lymph nodes (n = 45) who had contrast-enhanced abdominal DECT between 06/2015 and 07/2019 were included. Three lymph nodes per patient were manually segmented to extract radiomics features and DECT material decomposition values. We used intra-class correlation analysis, Pearson correlation and LASSO to stratify a robust and non-redundant feature subset. Independent train and test data were applied on a pool of four machine learning models. Performance and permutation-based feature importance was assessed to increase the interpretability and allow for comparison of the models. Top performing models were compared by the DeLong test.ResultsAbout 38% (19/50) and 36% (8/22) of the train and test set patients had abdominal lymphoma. Clearer entity clusters were seen in t-SNE plots using a combination of DECT and radiomics features compared to DECT features only. Top model performances of AUC = 0.763 (CI = 0.435-0.923) were achieved for the DECT cohort and AUC = 1.000 (CI = 1.000-1.000) for the radiomics feature cohort to stratify visually unequivocal lymphomatous lymph nodes. The performance of the radiomics model was significantly (p = 0.011, DeLong) superior to the DECT model.ConclusionsRadiomics may have the potential to objectively stratify visually unequivocal nodal lymphoma versus benign lymph nodes. Radiomics seems superior to spectral DECT material decomposition in this use case. Therefore, artificial intelligence methodologies may not be restricted to centers with DECT equipment.

Project description:Analysis of long-term multichannel EEG signals for automatic seizure detection is an active area of research that has seen application of methods from different domains of signal processing and machine learning. The majority of approaches developed in this context consist of extraction of hand-crafted features that are used to train a classifier for eventual seizure detection. Approaches that are data-driven, do not use hand-crafted features, and use small amounts of patients' historical EEG data for classifier training are few in number. The approach presented in this paper falls in the latter category, and is based on a signal-derived empirical dictionary approach, which utilizes empirical mode decomposition (EMD) and discrete wavelet transform (DWT) based dictionaries learned using a framework inspired by traditional methods of dictionary learning. Three features associated with traditional dictionary learning approaches, namely projection coefficients, coefficient vector and reconstruction error, are extracted from both EMD and DWT based dictionaries for automated seizure detection. This is the first time these features have been applied for automatic seizure detection using an empirical dictionary approach. Small amounts of patients' historical multi-channel EEG data are used for classifier training, and multiple classifiers are used for seizure detection using newer data. In addition, the seizure detection results are validated using 5-fold cross-validation to rule out any bias in the results. The CHB-MIT benchmark database containing long-term EEG recordings of pediatric patients is used for validation of the approach, and seizure detection performance comparable to the state-of-the-art is obtained. Seizure detection is performed using five classifiers, thereby allowing a comparison of the dictionary approaches, features extracted, and classifiers used. The best seizure detection performance is obtained using EMD based dictionary and reconstruction error feature and support vector machine classifier, with accuracy, sensitivity and specificity values of 88.2, 90.3, and 88.1%, respectively. Comparison is also made with other recent studies using the same database. The methodology presented in this paper is shown to be computationally efficient and robust for patient-specific automatic seizure detection. A data-driven methodology utilizing a small amount of patients' historical data is hence demonstrated as a practical solution for automatic seizure detection.

Dataset Information

Validity of Go models: comparison with a solvent-shielded empirical energy decomposition.

Publications

Validity of Gō models: comparison with a solvent-shielded empirical energy decomposition.

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