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 *

170 related articles for article (PubMed ID: 36545956)

  • 1. Neural network representation of electronic structure from ab initio molecular dynamics.
    Gu Q; Zhang L; Feng J
    Sci Bull (Beijing); 2022 Jan; 67(1):29-37. PubMed ID: 36545956
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).
    Hafner J
    J Phys Condens Matter; 2008 Feb; 20(6):060301. PubMed ID: 21693862
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Understanding the Temperature Dependence and Finite Size Effects in Ab Initio MD Simulations of the Hydrated Electron.
    Park SJ; Schwartz BJ
    J Chem Theory Comput; 2022 Aug; 18(8):4973-4982. PubMed ID: 35834750
    [TBL] [Abstract][Full Text] [Related]  

  • 4. E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials.
    Batzner S; Musaelian A; Sun L; Geiger M; Mailoa JP; Kornbluth M; Molinari N; Smidt TE; Kozinsky B
    Nat Commun; 2022 May; 13(1):2453. PubMed ID: 35508450
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Quantum wave packet ab initio molecular dynamics: an approach to study quantum dynamics in large systems.
    Iyengar SS; Jakowski J
    J Chem Phys; 2005 Mar; 122(11):114105. PubMed ID: 15836199
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Predicting Molecular Photochemistry Using Machine-Learning-Enhanced Quantum Dynamics Simulations.
    Richings GW; Habershon S
    Acc Chem Res; 2022 Jan; 55(2):209-220. PubMed ID: 34982533
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Structure and dynamics of the hydration shells of the Zn(2+) ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations.
    Cauët E; Bogatko S; Weare JH; Fulton JL; Schenter GK; Bylaska EJ
    J Chem Phys; 2010 May; 132(19):194502. PubMed ID: 20499974
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Graph Theoretic Molecular Fragmentation for Multidimensional Potential Energy Surfaces Yield an Adaptive and General Transfer Machine Learning Protocol.
    Zhu X; Iyengar SS
    J Chem Theory Comput; 2022 Sep; 18(9):5125-5144. PubMed ID: 35994592
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Constant pressure ab initio molecular dynamics with discrete variable representation basis sets.
    Ma Z; Tuckerman M
    J Chem Phys; 2010 Nov; 133(18):184110. PubMed ID: 21073216
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Accurate dynamical structure factors from ab initio lattice dynamics: the case of crystalline silicon.
    Erba A; Ferrabone M; Orlando R; Dovesi R
    J Comput Chem; 2013 Feb; 34(5):346-54. PubMed ID: 23081746
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Electron transfer, decoherence, and protein dynamics: insights from atomistic simulations.
    Narth C; Gillet N; Cailliez F; Lévy B; de la Lande A
    Acc Chem Res; 2015 Apr; 48(4):1090-7. PubMed ID: 25730126
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Fragment orbital based description of charge transfer in peptides including backbone orbitals.
    Heck A; Woiczikowski PB; Kubař T; Welke K; Niehaus T; Giese B; Skourtis S; Elstner M; Steinbrecher TB
    J Phys Chem B; 2014 Apr; 118(16):4261-72. PubMed ID: 24655342
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with ab initio accuracy.
    Gu Q; Zhouyin Z; Pandey SK; Zhang P; Zhang L; E W
    Nat Commun; 2024 Aug; 15(1):6772. PubMed ID: 39117636
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Atomic Spectral Methods for Ab Initio Molecular Electronic Energy Surfaces: Transitioning From Small-Molecule to Biomolecular-Suitable Approaches.
    Mills JD; Ben-Nun M; Rollin K; Bromley MW; Li J; Hinde RJ; Winstead CL; Sheehy JA; Boatz JA; Langhoff PW
    J Phys Chem B; 2016 Aug; 120(33):8321-37. PubMed ID: 27232159
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Increasing the time step with mass scaling in Born-Oppenheimer ab initio QM/MM molecular dynamics simulations.
    Zheng H; Wang S; Zhang Y
    J Comput Chem; 2009 Dec; 30(16):2706-11. PubMed ID: 19399770
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Molecular dynamics investigations of ozone on an ab initio potential energy surface with the utilization of pattern-recognition neural network for accurate determination of product formation.
    Le HM; Dinh TS; Le HV
    J Phys Chem A; 2011 Oct; 115(40):10862-70. PubMed ID: 21888438
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Ab initio and classical molecular dynamics studies of the structural and dynamical behavior of water near a hydrophobic graphene sheet.
    Rana MK; Chandra A
    J Chem Phys; 2013 May; 138(20):204702. PubMed ID: 23742495
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Quantum wavepacket ab initio molecular dynamics: generalizations using an extended Lagrangian treatment of diabatic states coupled through multireference electronic structure.
    Li X; Iyengar SS
    J Chem Phys; 2010 Nov; 133(18):184105. PubMed ID: 21073211
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Analytical Model of Electron Density and Its Machine Learning Inference.
    Cuevas-Zuviría B; Pacios LF
    J Chem Inf Model; 2020 Aug; 60(8):3831-3842. PubMed ID: 32786704
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Role of Quantum Vibrations on the Structural, Electronic, and Optical Properties of 9-Methylguanine.
    Law YK; Hassanali AA
    J Phys Chem A; 2015 Nov; 119(44):10816-27. PubMed ID: 26444383
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.