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command line energy sorting ensemble (Censo Biotechnologies)

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Censo Biotechnologies command line energy sorting ensemble
Command Line Energy Sorting Ensemble, supplied by Censo Biotechnologies, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/command+line/command+energy+ensemble+line+sorting/pmc12396349-43-18-23
Average 86 stars, based on 1 article reviews

command line energy sorting ensemble - by Bioz Stars, 2026-10

86/100 stars

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Sampling:

Article Title: Effect of Chalcogen Interaction on the Structure of Methine‐Bridged Trichalcogenophenes
Article Snippet: .. In the original protocol, Conformer–Rotamer Ensemble Sampling Tool (CREST) [ , ] was used for the initial conformer search, followed by energy refinement using the command line energetic sorting (CENSO) program. ..

Article Title: Computational design of an improved photoswitchable psychedelic based on light absorption, membrane permeation and protein binding
Article Snippet: .. Subsequently, a conformational search was carried out using a combination of the conformer–rotamer ensemble sampling tool (CREST) and command line energy sorting ensemble (CENSO). ..

Software:

Article Title: Modulating the Dimensions of Rectangular Hydrazone-Based Bispyridinium Macrocyclic Receptors
Article Snippet: Conformational ensemble generation (CREST),6 and refinement (CENSO),7 for macrocycle RcH24+. .. This initial ensemble was further refined at the DFT level employing the Command-line ENergetic Sorting software (CENSO),7 using part_1 (screening) and part_2 (optimization) of the protocol as explained in the original publication.7 In brief, the CENSO algorithm allows for the iterative refinement of conformational ensembles at increasingly more accurate levels of theory, and on the basis of free energies for the conformers estimated as G°(conformer) = [EgasDFT(conformer) + δsolv(conformer)] + GmRRHO°(conformer). ..

other:

Article Title: Machine learning-based correction for spin-orbit coupling effects in NMR chemical shift calculations.
Article Snippet: The ensembles were further refined with the command-line energetic sorting (CENSO)78,79 algorithm, version 1.2.0, at the final level r2SCAN-3c + Gsolv(COSMORS)80–82 + GmRRHO(GFN2-xTB) 83–85//r2SCAN-3c(DCOSMO-RS).86 All NMR shielding constant calculations in this study were performed via the gauge-including atomic orbital (GIAO)87–89 approach using the ORCA 5.0.490–92 program package for calculations with Gaussian-type orbital (GTO) basis sets and the ADF module of the AMS 2022.10393 program package for Slater-type orbital (STO) basis sets.