Cargando…

Anncolvar: Approximation of Complex Collective Variables by Artificial Neural Networks for Analysis and Biasing of Molecular Simulations

The state of a molecular system can be described in terms of collective variables. These low-dimensional descriptors of molecular structure can be used to monitor the state of the simulation, to calculate free energy profiles or to accelerate rare events by a bias potential or a bias force. Frequent...

Descripción completa

Detalles Bibliográficos
Autores principales:	Trapl, Dalibor, Horvacanin, Izabela, Mareska, Vaclav, Ozcelik, Furkan, Unal, Gozde, Spiwok, Vojtech
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2019
Materias:	Molecular Biosciences
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6482212/ https://www.ncbi.nlm.nih.gov/pubmed/31058167 http://dx.doi.org/10.3389/fmolb.2019.00025

Ejemplares similares

Collective Variable for Metadynamics Derived From AlphaFold Output
por: Spiwok, Vojtěch, et al.
Publicado: (2022)

Atomistic simulation of carbohydrate-protein complex formation: Hevein-32 domain
por: Solanke, Charles Oluremi, et al.
Publicado: (2019)

Time-Lagged t-Distributed Stochastic Neighbor Embedding (t-SNE) of Molecular Simulation Trajectories
por: Spiwok, Vojtěch, et al.
Publicado: (2020)

Editorial: Machine Learning in Biomolecular Simulations
por: Verkhivker, Gennady, et al.
Publicado: (2019)

Structural Basis of the Function of Yariv Reagent—An Important Tool to Study Arabinogalactan Proteins
por: Přerovská, Tereza, et al.
Publicado: (2021)

Short Read Alignment Based on Maximal Approximate Match Seeds
por: Quan, Wei, et al.
Publicado: (2020)

Biased Influences of Low Tumor Purity on Mutation Detection in Cancer
por: Cheng, Jun, et al.
Publicado: (2020)

Evaluating and Correcting Inherent Bias of microRNA Expression in Illumina Sequencing Analysis
por: Baroin-Tourancheau, Anne, et al.
Publicado: (2019)

Artificial Intelligence for the Future Radiology Diagnostic Service
por: Mun, Seong K., et al.
Publicado: (2021)

DESP: Deep Enhanced Sampling of Proteins’ Conformation Spaces Using AI-Inspired Biasing Forces
por: Salawu, Emmanuel Oluwatobi
Publicado: (2021)

Biasing AlphaFold2 to predict GPCRs and kinases with user-defined functional or structural properties
por: Sala, Davide, et al.
Publicado: (2023)

Artificial intelligence methods enhance the discovery of RNA interactions
por: Pepe, G, et al.
Publicado: (2022)

Modeling nonsegmented negative-strand RNA virus (NNSV) transcription with ejective polymerase collisions and biased diffusion
por: Piedra, Felipe-Andrés, et al.
Publicado: (2023)

Modularize and Unite: Toward Creating a Functional Artificial Cell
por: Wang, Chen, et al.
Publicado: (2021)

Artificial Intelligence in Epigenetic Studies: Shedding Light on Rare Diseases
por: Brasil, Sandra, et al.
Publicado: (2021)

Chemical Communication in Artificial Cells: Basic Concepts, Design and Challenges
por: Karoui, Hedi, et al.
Publicado: (2022)

Metabolic diversity in a collection of wild and cultivated Brassica rapa subspecies
por: Zheng, Shuning, et al.
Publicado: (2022)

Editorial: Combined artificial intelligence and molecular dynamics (AI-MD) methods
por: Zhang, Leili, et al.
Publicado: (2022)

Nanogenomics and Artificial Intelligence: A Dynamic Duo for the Fight Against Breast Cancer
por: Al-Sowayan, Batla S., et al.
Publicado: (2021)

Editorial: Breast cancer resistance, biomarkers and therapeutics development in the era of artificial intelligence
por: Khan, Abbas, et al.
Publicado: (2022)

Aggregation-Prone Structural Ensembles of Transthyretin Collected With Regression Analysis for NMR Chemical Shift
por: Yang, Wonjin, et al.
Publicado: (2021)

A Comparison of Serum and Plasma Blood Collection Tubes for the Integration of Epidemiological and Metabolomics Data
por: Sotelo-Orozco, Jennie, et al.
Publicado: (2021)

The G protein biased serotonin 5-HT2A receptor agonist lisuride exerts anti-depressant drug-like activities in mice
por: Pogorelov, Vladimir M., et al.
Publicado: (2023)

Nrf2 Modulates the Hybrid Epithelial/Mesenchymal Phenotype and Notch Signaling During Collective Cancer Migration
por: Vilchez Mercedes, Samuel A., et al.
Publicado: (2022)

Unveiling antiplasmodial alkaloids from a cumulative collection of Strychnos extracts by multi-informative molecular networks
por: Bonnet, Olivier, et al.
Publicado: (2022)

An artificial intelligence prediction model based on extracellular matrix proteins for the prognostic prediction and immunotherapeutic evaluation of ovarian serous adenocarcinoma
por: Geng, Tianxiang, et al.
Publicado: (2023)

The Evolution of Intein-Based Affinity Methods as Reflected in 30 years of Patent History
por: Prabhala, Sai Vivek, et al.
Publicado: (2022)

Artificial Intelligence Assisting the Early Detection of Active Pulmonary Tuberculosis From Chest X-Rays: A Population-Based Study
por: Nijiati, Mayidili, et al.
Publicado: (2022)

Fluid shear stress triggers cholesterol biosynthesis and uptake in inner medullary collecting duct cells, independently of nephrocystin-1 and nephrocystin-4
por: Garfa Traoré, Meriem, et al.
Publicado: (2023)

Synthetic Artificial Long Non-coding RNA Shows Higher Efficiency in Specific Malignant Phenotype Inhibition Compared to the CRISPR/Cas Systems
por: Yao, Lin, et al.
Publicado: (2020)

Triple-Negative Breast Cancer: A Brief Review About Epidemiology, Risk Factors, Signaling Pathways, Treatment and Role of Artificial Intelligence
por: Almansour, Nahlah Makki
Publicado: (2022)

Metabolomics of small extracellular vesicles derived from isocitrate dehydrogenase 1-mutant HCT116 cells collected by semi-automated size exclusion chromatography
por: Hayasaka, Ryosuke, et al.
Publicado: (2023)

VIDIIA Hunter: a low-cost, smartphone connected, artificial intelligence-assisted COVID-19 rapid diagnostic platform approved for medical use in the UK
por: Poirier, Aurore C., et al.
Publicado: (2023)

Integrating Whole Blood Transcriptomic Collection Procedures Into the Current Anti-Doping Testing System, Including Long-Term Storage and Re-Testing of Anti-Doping Samples
por: Lima, Giscard, et al.
Publicado: (2021)

Corrigendum: VIDIIA Hunter: a low-cost, smartphone connected, artificial intelligence-assisted COVID-19 rapid diagnostic platform approved for medical use in the UK
por: Poirier, Aurore C., et al.
Publicado: (2023)

Uncovering the immune microenvironment and molecular subtypes of hepatitis B-related liver cirrhosis and developing stable a diagnostic differential model by machine learning and artificial neural networks
por: Zhang, Shengke, et al.
Publicado: (2023)

Variability of the innate immune response is globally constrained by transcriptional bursting
por: Alachkar, Nissrin, et al.
Publicado: (2023)

Variable effects of omaveloxolone (RTA408) on primary fibroblasts with mitochondrial defects
por: Zighan, Madleen, et al.
Publicado: (2022)

Exploring the variables influencing the immune response of traditional and innovative glycoconjugate vaccines
por: Micoli, Francesca, et al.
Publicado: (2023)

Ni(2+)-Assisted Hydrolysis May Affect the Human Proteome; Filaggrin Degradation Ex Vivo as an Example of Possible Consequences
por: Podobas, Ewa Izabela, et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_k0a8p4g9cvk7uf46807k3a2rhr