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.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Journal Abstract Search

218 related items for PubMed ID: 30640456

  • 21. CHARMM-GUI Free Energy Calculator for Absolute and Relative Ligand Solvation and Binding Free Energy Simulations.
    Kim S, Oshima H, Zhang H, Kern NR, Re S, Lee J, Roux B, Sugita Y, Jiang W, Im W.
    J Chem Theory Comput; 2020 Nov 10; 16(11):7207-7218. PubMed ID: 33112150
    [Abstract] [Full Text] [Related]

  • 22. Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2.
    Athanasiou C, Vasilakaki S, Dellis D, Cournia Z.
    J Comput Aided Mol Des; 2018 Jan 10; 32(1):21-44. PubMed ID: 29119352
    [Abstract] [Full Text] [Related]

  • 23. Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes via Nonequilibrium Candidate Monte Carlo.
    Gill SC, Lim NM, Grinaway PB, Rustenburg AS, Fass J, Ross GA, Chodera JD, Mobley DL.
    J Phys Chem B; 2018 May 31; 122(21):5579-5598. PubMed ID: 29486559
    [Abstract] [Full Text] [Related]

  • 24. Advancing Drug Discovery through Enhanced Free Energy Calculations.
    Abel R, Wang L, Harder ED, Berne BJ, Friesner RA.
    Acc Chem Res; 2017 Jul 18; 50(7):1625-1632. PubMed ID: 28677954
    [Abstract] [Full Text] [Related]

  • 25. How to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculations.
    Kaus JW, Harder E, Lin T, Abel R, McCammon JA, Wang L.
    J Chem Theory Comput; 2015 Jun 09; 11(6):2670-9. PubMed ID: 26085821
    [Abstract] [Full Text] [Related]

  • 26.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 27.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 28. Water network perturbation in ligand binding: adenosine A(2A) antagonists as a case study.
    Bortolato A, Tehan BG, Bodnarchuk MS, Essex JW, Mason JS.
    J Chem Inf Model; 2013 Jul 22; 53(7):1700-13. PubMed ID: 23725291
    [Abstract] [Full Text] [Related]

  • 29.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 30.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 31. Resolving the problem of trapped water in binding cavities: prediction of host-guest binding free energies in the SAMPL5 challenge by funnel metadynamics.
    Bhakat S, Söderhjelm P.
    J Comput Aided Mol Des; 2017 Jan 22; 31(1):119-132. PubMed ID: 27573983
    [Abstract] [Full Text] [Related]

  • 32. Hydration Properties and Solvent Effects for All-Atom Solutes in Polarizable Coarse-Grained Water.
    Yan XC, Tirado-Rives J, Jorgensen WL.
    J Phys Chem B; 2016 Aug 25; 120(33):8102-14. PubMed ID: 26901452
    [Abstract] [Full Text] [Related]

  • 33. Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations.
    Cappel D, Jerome S, Hessler G, Matter H.
    J Chem Inf Model; 2020 Mar 23; 60(3):1432-1444. PubMed ID: 31986249
    [Abstract] [Full Text] [Related]

  • 34.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 35. Rapid estimation of hydration thermodynamics of macromolecular regions.
    Raman EP, MacKerell AD.
    J Chem Phys; 2013 Aug 07; 139(5):055105. PubMed ID: 23927290
    [Abstract] [Full Text] [Related]

  • 36.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 37. Absolute Binding Free Energy Calculations for Buried Water Molecules.
    Ge Y, Baumann HM, Mobley DL.
    J Chem Theory Comput; 2022 Nov 08; 18(11):6482-6499. PubMed ID: 36197451
    [Abstract] [Full Text] [Related]

  • 38. Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model.
    Shivakumar D, Deng Y, Roux B.
    J Chem Theory Comput; 2009 Apr 14; 5(4):919-30. PubMed ID: 26609601
    [Abstract] [Full Text] [Related]

  • 39. Carbohydrate-binding proteins: Dissecting ligand structures through solvent environment occupancy.
    Gauto DF, Di Lella S, Guardia CM, Estrin DA, Martí MA.
    J Phys Chem B; 2009 Jun 25; 113(25):8717-24. PubMed ID: 19485380
    [Abstract] [Full Text] [Related]

  • 40. The Role of Interfacial Water in Protein-Ligand Binding: Insights from the Indirect Solvent Mediated Potential of Mean Force.
    Cui D, Zhang BW, Matubayasi N, Levy RM.
    J Chem Theory Comput; 2018 Feb 13; 14(2):512-526. PubMed ID: 29262255
    [Abstract] [Full Text] [Related]

    Page: [Previous] [Next] [New Search]
    of 11.