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 *

166 related articles for article (PubMed ID: 35132139)

  • 21. Binding Thermodynamics and Interaction Patterns of Inhibitor-Major Urinary Protein-I Binding from Extensive Free-Energy Calculations: Benchmarking AMBER Force Fields.
    Huai Z; Shen Z; Sun Z
    J Chem Inf Model; 2021 Jan; 61(1):284-297. PubMed ID: 33307679
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Absolute Binding Free Energy Calculations for Highly Flexible Protein MDM2 and Its Inhibitors.
    Singh N; Li W
    Int J Mol Sci; 2020 Jul; 21(13):. PubMed ID: 32635537
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Conformational free energy modeling of druglike molecules by metadynamics in the WHIM space.
    Spiwok V; Hlat-Glembová K; Tvaroška I; Králová B
    J Chem Inf Model; 2012 Mar; 52(3):804-13. PubMed ID: 22360151
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Alchemical Free Energy Calculations on Membrane-Associated Proteins.
    Papadourakis M; Sinenka H; Matricon P; Hénin J; Brannigan G; Pérez-Benito L; Pande V; van Vlijmen H; de Graaf C; Deflorian F; Tresadern G; Cecchini M; Cournia Z
    J Chem Theory Comput; 2023 Nov; 19(21):7437-7458. PubMed ID: 37902715
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Accommodating protein flexibility for structure-based drug design.
    Lin JH
    Curr Top Med Chem; 2011; 11(2):171-8. PubMed ID: 20939792
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Accurate Binding Free Energy Predictions in Fragment Optimization.
    Steinbrecher TB; Dahlgren M; Cappel D; Lin T; Wang L; Krilov G; Abel R; Friesner R; Sherman W
    J Chem Inf Model; 2015 Nov; 55(11):2411-20. PubMed ID: 26457994
    [TBL] [Abstract][Full Text] [Related]  

  • 27. Accurate determination of protein:ligand standard binding free energies from molecular dynamics simulations.
    Fu H; Chen H; Blazhynska M; Goulard Coderc de Lacam E; Szczepaniak F; Pavlova A; Shao X; Gumbart JC; Dehez F; Roux B; Cai W; Chipot C
    Nat Protoc; 2022 Apr; 17(4):1114-1141. PubMed ID: 35277695
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Prediction of Protein-Ligand Binding Pose and Affinity Using the gREST+FEP Method.
    Oshima H; Re S; Sugita Y
    J Chem Inf Model; 2020 Nov; 60(11):5382-5394. PubMed ID: 32786707
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Attempting Well-Tempered Funnel Metadynamics Simulations for the Evaluation of the Binding Kinetics of Methionine Aminopeptidase-II Inhibitors.
    Rubina ; Moin ST
    J Chem Inf Model; 2023 Dec; 63(24):7729-7743. PubMed ID: 38059911
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Could MM-GBSA be accurate enough for calculation of absolute protein/ligand binding free energies?
    Mulakala C; Viswanadhan VN
    J Mol Graph Model; 2013 Nov; 46():41-51. PubMed ID: 24121518
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations.
    Chen W; Cui D; Jerome SV; Michino M; Lenselink EB; Huggins DJ; Beautrait A; Vendome J; Abel R; Friesner RA; Wang L
    J Chem Inf Model; 2023 May; 63(10):3171-3185. PubMed ID: 37167486
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations.
    Cournia Z; Allen B; Sherman W
    J Chem Inf Model; 2017 Dec; 57(12):2911-2937. PubMed ID: 29243483
    [TBL] [Abstract][Full Text] [Related]  

  • 33. An accurate free energy estimator: based on MM/PBSA combined with interaction entropy for protein-ligand binding affinity.
    Huang K; Luo S; Cong Y; Zhong S; Zhang JZH; Duan L
    Nanoscale; 2020 May; 12(19):10737-10750. PubMed ID: 32388542
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Active Learning Guided Drug Design Lead Optimization Based on Relative Binding Free Energy Modeling.
    Gusev F; Gutkin E; Kurnikova MG; Isayev O
    J Chem Inf Model; 2023 Jan; 63(2):583-594. PubMed ID: 36599125
    [No Abstract]   [Full Text] [Related]  

  • 35. 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; 11(6):2670-9. PubMed ID: 26085821
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Assessing the Performance of Screening MM/PBSA in Protein-Ligand Interactions.
    Zhu YX; Sheng YJ; Ma YQ; Ding HM
    J Phys Chem B; 2022 Mar; 126(8):1700-1708. PubMed ID: 35188781
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Detailed potential of mean force studies on host-guest systems from the SAMPL6 challenge.
    Song LF; Bansal N; Zheng Z; Merz KM
    J Comput Aided Mol Des; 2018 Oct; 32(10):1013-1026. PubMed ID: 30143917
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Ligand Gaussian Accelerated Molecular Dynamics 2 (LiGaMD2): Improved Calculations of Ligand Binding Thermodynamics and Kinetics with Closed Protein Pocket.
    Wang J; Miao Y
    J Chem Theory Comput; 2023 Feb; 19(3):733-745. PubMed ID: 36706316
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Accurate Binding Free Energy Method from End-State MD Simulations.
    Akkus E; Tayfuroglu O; Yildiz M; Kocak A
    J Chem Inf Model; 2022 Sep; 62(17):4095-4106. PubMed ID: 35972783
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Large Scale Study of Ligand-Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols.
    Bhati AP; Coveney PV
    J Chem Theory Comput; 2022 Apr; 18(4):2687-2702. PubMed ID: 35293737
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 9.