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 *

94 related articles for article (PubMed ID: 30933496)

  • 1. Improving Atom-Type Diversity and Sampling in Cosolvent Simulations Using λ-Dynamics.
    Mahmoud AH; Yang Y; Lill MA
    J Chem Theory Comput; 2019 May; 15(5):3272-3287. PubMed ID: 30933496
    [TBL] [Abstract][Full Text] [Related]  

  • 2. EXPRORER: Rational Cosolvent Set Construction Method for Cosolvent Molecular Dynamics Using Large-Scale Computation.
    Yanagisawa K; Moriwaki Y; Terada T; Shimizu K
    J Chem Inf Model; 2021 Jun; 61(6):2744-2753. PubMed ID: 34061535
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Cosolvent-Based Molecular Dynamics for Ensemble Docking: Practical Method for Generating Druggable Protein Conformations.
    Uehara S; Tanaka S
    J Chem Inf Model; 2017 Apr; 57(4):742-756. PubMed ID: 28388074
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Straightforward Incorporation of Multiple Ligand Types into Molecular Dynamics Simulations for Efficient Binding Site Detection and Characterization.
    Tan YS; Verma CS
    J Chem Theory Comput; 2020 Oct; 16(10):6633-6644. PubMed ID: 32810406
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Cosolvent-Enhanced Sampling and Unbiased Identification of Cryptic Pockets Suitable for Structure-Based Drug Design.
    Schmidt D; Boehm M; McClendon CL; Torella R; Gohlke H
    J Chem Theory Comput; 2019 May; 15(5):3331-3343. PubMed ID: 30998331
    [TBL] [Abstract][Full Text] [Related]  

  • 6. MixMD Probeview: Robust Binding Site Prediction from Cosolvent Simulations.
    Graham SE; Leja N; Carlson HA
    J Chem Inf Model; 2018 Jul; 58(7):1426-1433. PubMed ID: 29905479
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Cosolvent Analysis Toolkit (CAT): a robust hotspot identification platform for cosolvent simulations of proteins to expand the druggable proteome.
    Sabanés Zariquiey F; de Souza JV; Bronowska AK
    Sci Rep; 2019 Dec; 9(1):19118. PubMed ID: 31836830
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions.
    Arcon JP; Defelipe LA; Modenutti CP; López ED; Alvarez-Garcia D; Barril X; Turjanski AG; Martí MA
    J Chem Inf Model; 2017 Apr; 57(4):846-863. PubMed ID: 28318252
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Structured water molecules in the binding site of bromodomains can be displaced by cosolvent.
    Huang D; Rossini E; Steiner S; Caflisch A
    ChemMedChem; 2014 Mar; 9(3):573-9. PubMed ID: 23804246
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Pharmacophore modeling using site-identification by ligand competitive saturation (SILCS) with multiple probe molecules.
    Yu W; Lakkaraju SK; Raman EP; Fang L; MacKerell AD
    J Chem Inf Model; 2015 Feb; 55(2):407-20. PubMed ID: 25622696
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Solvents to Fragments to Drugs: MD Applications in Drug Design.
    Defelipe LA; Arcon JP; Modenutti CP; Marti MA; Turjanski AG; Barril X
    Molecules; 2018 Dec; 23(12):. PubMed ID: 30544890
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Site Identification by Ligand Competitive Saturation (SILCS) simulations for fragment-based drug design.
    Faller CE; Raman EP; MacKerell AD; Guvench O
    Methods Mol Biol; 2015; 1289():75-87. PubMed ID: 25709034
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Deciphering Cryptic Binding Sites on Proteins by Mixed-Solvent Molecular Dynamics.
    Kimura SR; Hu HP; Ruvinsky AM; Sherman W; Favia AD
    J Chem Inf Model; 2017 Jun; 57(6):1388-1401. PubMed ID: 28537745
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Predicting Displaceable Water Sites Using Mixed-Solvent Molecular Dynamics.
    Graham SE; Smith RD; Carlson HA
    J Chem Inf Model; 2018 Feb; 58(2):305-314. PubMed ID: 29286658
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Perturbation Approaches for Exploring Protein Binding Site Flexibility to Predict Transient Binding Pockets.
    Kokh DB; Czodrowski P; Rippmann F; Wade RC
    J Chem Theory Comput; 2016 Aug; 12(8):4100-13. PubMed ID: 27399277
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Driving Structure-Based Drug Discovery through Cosolvent Molecular Dynamics.
    Ghanakota P; Carlson HA
    J Med Chem; 2016 Dec; 59(23):10383-10399. PubMed ID: 27486927
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Free-energy analysis of the hydration and cosolvent effects on the β-sheet aggregation through all-atom molecular dynamics simulation.
    Masutani K; Yamamori Y; Kim K; Matubayasi N
    J Chem Phys; 2019 Apr; 150(14):145101. PubMed ID: 30981229
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Hydrophobic Binding Hot Spots of Bcl-xL Protein-Protein Interfaces by Cosolvent Molecular Dynamics Simulation.
    Yang CY; Wang S
    ACS Med Chem Lett; 2011 Apr; 2(4):280-4. PubMed ID: 24900309
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Extracting Atomic Contributions to Binding Free Energy Using Molecular Dynamics Simulations with Mixed Solvents (MDmix).
    Alvarez-Garcia D; Schmidtke P; Cubero E; Barril X
    Curr Drug Discov Technol; 2022; 19(2):62-68. PubMed ID: 34951392
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Cosolvent Effects on Solute-Solvent Hydrogen-Bond Dynamics: Ultrafast 2D IR Investigations.
    Kashid SM; Jin GY; Bagchi S; Kim YS
    J Phys Chem B; 2015 Dec; 119(49):15334-43. PubMed ID: 26558297
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 5.