BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

241 related articles for article (PubMed ID: 37943023)

  • 1. Addressing Challenges of Macrocyclic Conformational Sampling in Polar and Apolar Solvents: Lessons for Chameleonicity.
    Tang X; Kokot J; Waibl F; Fernández-Quintero ML; Kamenik AS; Liedl KR
    J Chem Inf Model; 2023 Nov; 63(22):7107-7123. PubMed ID: 37943023
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Cyclosporin A: Conformational Complexity and Chameleonicity.
    Ono S; Naylor MR; Townsend CE; Okumura C; Okada O; Lee HW; Lokey RS
    J Chem Inf Model; 2021 Nov; 61(11):5601-5613. PubMed ID: 34672629
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Simulation Reveals the Chameleonic Behavior of Macrocycles.
    Sethio D; Poongavanam V; Xiong R; Tyagi M; Duy Vo D; Lindh R; Kihlberg J
    J Chem Inf Model; 2023 Jan; 63(1):138-146. PubMed ID: 36563083
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Macrocycle Cell Permeability Measured by Solvation Free Energies in Polar and Apolar Environments.
    Kamenik AS; Kraml J; Hofer F; Waibl F; Quoika PK; Kahler U; Schauperl M; Liedl KR
    J Chem Inf Model; 2020 Jul; 60(7):3508-3517. PubMed ID: 32551643
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Peptidic Macrocycles - Conformational Sampling and Thermodynamic Characterization.
    Kamenik AS; Lessel U; Fuchs JE; Fox T; Liedl KR
    J Chem Inf Model; 2018 May; 58(5):982-992. PubMed ID: 29652495
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Going Viral: An Investigation into the Chameleonic Behaviour of Antiviral Compounds.
    Wieske LHE; Atilaw Y; Poongavanam V; Erdélyi M; Kihlberg J
    Chemistry; 2023 Feb; 29(8):e202202798. PubMed ID: 36286339
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Solution Conformations Explain the Chameleonic Behaviour of Macrocyclic Drugs.
    Danelius E; Poongavanam V; Peintner S; Wieske LHE; Erdélyi M; Kihlberg J
    Chemistry; 2020 Apr; 26(23):5231-5244. PubMed ID: 32027758
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Improved molecular dynamics simulations for the determination of peptide structures.
    Mierke DF; Kessler H
    Biopolymers; 1993 Jul; 33(7):1003-17. PubMed ID: 8343582
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Kinetic Models of Cyclosporin A in Polar and Apolar Environments Reveal Multiple Congruent Conformational States.
    Witek J; Keller BG; Blatter M; Meissner A; Wagner T; Riniker S
    J Chem Inf Model; 2016 Aug; 56(8):1547-62. PubMed ID: 27387150
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Conformations of Macrocyclic Peptides Sampled by Nuclear Magnetic Resonance: Models for Cell-Permeability.
    Rüdisser SH; Matabaro E; Sonderegger L; Güntert P; Künzler M; Gossert AD
    J Am Chem Soc; 2023 Dec; 145(50):27601-27615. PubMed ID: 38062770
    [TBL] [Abstract][Full Text] [Related]  

  • 11. In silico folding of hydrophobic peptides that form β-hairpin structures in solution.
    Moharana TR; Nagaraj R
    J Pept Sci; 2022 Nov; 28(11):e3427. PubMed ID: 35595709
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Conformational Sampling of Macrocyclic Drugs in Different Environments: Can We Find the Relevant Conformations?
    Poongavanam V; Danelius E; Peintner S; Alcaraz L; Caron G; Cummings MD; Wlodek S; Erdelyi M; Hawkins PCD; Ermondi G; Kihlberg J
    ACS Omega; 2018 Sep; 3(9):11742-11757. PubMed ID: 30320271
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Effect of the solvent on the conformational behavior of the alanine dipeptide deduced from MD simulations.
    Rubio-Martinez J; Tomas MS; Perez JJ
    J Mol Graph Model; 2017 Nov; 78():118-128. PubMed ID: 29055185
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Effects of solvents on the conformational profile of Balaram's peptide: a computational study.
    Gomez-Gutierrez P; Rubio-Martinez J; Perez JJ
    Phys Chem Chem Phys; 2022 Nov; 24(45):27879-27892. PubMed ID: 36367050
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Polar/apolar interfaces modulate the conformational behavior of cyclic peptides with impact on their passive membrane permeability.
    Linker SM; Schellhaas C; Ries B; Roth HJ; Fouché M; Rodde S; Riniker S
    RSC Adv; 2022 Feb; 12(10):5782-5796. PubMed ID: 35424539
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Controlling the Chameleonic Behavior and Membrane Permeability of Cyclosporine Derivatives via Backbone and Side Chain Modifications.
    Lee D; Choi J; Yang MJ; Park CJ; Seo J
    J Med Chem; 2023 Sep; 66(18):13189-13204. PubMed ID: 37718494
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Tackling the conformational sampling of larger flexible compounds and macrocycles in pharmacology and drug discovery.
    Chen IJ; Foloppe N
    Bioorg Med Chem; 2013 Dec; 21(24):7898-920. PubMed ID: 24184215
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Managing Experimental 3D Structures in the Beyond-Rule-of-5 Chemical Space: The Case of Rifampicin.
    Ermondi G; Lavore F; Vallaro M; Tiana G; Vasile F; Caron G
    Chemistry; 2021 Jul; 27(40):10394-10404. PubMed ID: 34114271
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Conformational perturbation of peptides in presence of polar organic solvents.
    Yadav NS; Choudhury D
    J Mol Graph Model; 2019 Jun; 89():1-12. PubMed ID: 30831385
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Solvent dependence on conformational transition, dipole moment, and molecular geometry of 1,2-dichloroethane: insight from Car-Parrinello molecular dynamics calculations.
    Murugan NA; Hugosson HW; Agren H
    J Phys Chem B; 2008 Nov; 112(47):14673-7. PubMed ID: 18959438
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 13.