These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

125 related articles for article (PubMed ID: 35290063)

  • 21. Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent.
    Mobley DL; Dumont E; Chodera JD; Dill KA
    J Phys Chem B; 2007 Mar; 111(9):2242-54. PubMed ID: 17291029
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Accurate Deep Learning-Aided Density-Free Strategy for Many-Body Dispersion-Corrected Density Functional Theory.
    Poier PP; Jaffrelot Inizan T; Adjoua O; Lagardère L; Piquemal JP
    J Phys Chem Lett; 2022 May; 13(19):4381-4388. PubMed ID: 35544748
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Combining Force Fields and Neural Networks for an Accurate Representation of Bonded Interactions.
    Kamath G; Illarionov A; Sakipov S; Pereyaslavets L; Kurnikov IV; Butin O; Voronina E; Ivahnenko I; Leontyev I; Nawrocki G; Darkhovskiy M; Olevanov M; Cherniavskyi YK; Lock C; Greenslade S; Chen Y; Kornberg RD; Levitt M; Fain B
    J Phys Chem A; 2024 Feb; 128(4):807-812. PubMed ID: 38232765
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Development of Multimodal Machine Learning Potentials: Toward a Physics-Aware Artificial Intelligence.
    Zubatiuk T; Isayev O
    Acc Chem Res; 2021 Apr; 54(7):1575-1585. PubMed ID: 33715355
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Modern semiempirical electronic structure methods and machine learning potentials for drug discovery: Conformers, tautomers, and protonation states.
    Zeng J; Tao Y; Giese TJ; York DM
    J Chem Phys; 2023 Mar; 158(12):124110. PubMed ID: 37003741
    [TBL] [Abstract][Full Text] [Related]  

  • 26. TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics.
    Rai BK; Sresht V; Yang Q; Unwalla R; Tu M; Mathiowetz AM; Bakken GA
    J Chem Inf Model; 2022 Feb; 62(4):785-800. PubMed ID: 35119861
    [TBL] [Abstract][Full Text] [Related]  

  • 27. DeepAtomicCharge: a new graph convolutional network-based architecture for accurate prediction of atomic charges.
    Wang J; Cao D; Tang C; Xu L; He Q; Yang B; Chen X; Sun H; Hou T
    Brief Bioinform; 2021 May; 22(3):. PubMed ID: 34020543
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Machine learning transferable atomic forces for large systems from underconverged molecular fragments.
    Herbold M; Behler J
    Phys Chem Chem Phys; 2023 May; 25(18):12979-12989. PubMed ID: 37165873
    [TBL] [Abstract][Full Text] [Related]  

  • 29. BAND NN: A Deep Learning Framework for Energy Prediction and Geometry Optimization of Organic Small Molecules.
    Laghuvarapu S; Pathak Y; Priyakumar UD
    J Comput Chem; 2020 Mar; 41(8):790-799. PubMed ID: 31845368
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Molecular dynamics and quantum mechanics of RNA: conformational and chemical change we can believe in.
    Ditzler MA; Otyepka M; Sponer J; Walter NG
    Acc Chem Res; 2010 Jan; 43(1):40-7. PubMed ID: 19754142
    [TBL] [Abstract][Full Text] [Related]  

  • 31. A Differentiable Neural-Network Force Field for Ionic Liquids.
    Montes-Campos H; Carrete J; Bichelmaier S; Varela LM; Madsen GKH
    J Chem Inf Model; 2022 Jan; 62(1):88-101. PubMed ID: 34941253
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides.
    Fabregat R; Fabrizio A; Engel EA; Meyer B; Juraskova V; Ceriotti M; Corminboeuf C
    J Chem Theory Comput; 2022 Mar; 18(3):1467-1479. PubMed ID: 35179897
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Transferable Multilevel Attention Neural Network for Accurate Prediction of Quantum Chemistry Properties via Multitask Learning.
    Liu Z; Lin L; Jia Q; Cheng Z; Jiang Y; Guo Y; Ma J
    J Chem Inf Model; 2021 Mar; 61(3):1066-1082. PubMed ID: 33629839
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Benchmark study on deep neural network potentials for small organic molecules.
    Modee R; Laghuvarapu S; Priyakumar UD
    J Comput Chem; 2022 Feb; 43(5):308-318. PubMed ID: 34870332
    [TBL] [Abstract][Full Text] [Related]  

  • 35. From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-Based Potentials.
    Célerse F; Wodrich MD; Vela S; Gallarati S; Fabregat R; Juraskova V; Corminboeuf C
    J Chem Inf Model; 2024 Feb; 64(4):1201-1212. PubMed ID: 38319296
    [TBL] [Abstract][Full Text] [Related]  

  • 36. The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules.
    Smith JS; Zubatyuk R; Nebgen B; Lubbers N; Barros K; Roitberg AE; Isayev O; Tretiak S
    Sci Data; 2020 May; 7(1):134. PubMed ID: 32358545
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Evaluation of Thermochemical Machine Learning for Potential Energy Curves and Geometry Optimization.
    Folmsbee DL; Koes DR; Hutchison GR
    J Phys Chem A; 2021 Mar; 125(9):1987-1993. PubMed ID: 33630611
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Hydration free energies of monovalent ions in transferable intermolecular potential four point fluctuating charge water: an assessment of simulation methodology and force field performance and transferability.
    Warren GL; Patel S
    J Chem Phys; 2007 Aug; 127(6):064509. PubMed ID: 17705614
    [TBL] [Abstract][Full Text] [Related]  

  • 39. A reactive, scalable, and transferable model for molecular energies from a neural network approach based on local information.
    Unke OT; Meuwly M
    J Chem Phys; 2018 Jun; 148(24):241708. PubMed ID: 29960298
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Development of scalable and generalizable machine learned force field for polymers.
    Mohanty S; Stevenson J; Browning AR; Jacobson L; Leswing K; Halls MD; Afzal MAF
    Sci Rep; 2023 Oct; 13(1):17251. PubMed ID: 37821501
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 7.