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 *

117 related articles for article (PubMed ID: 38011829)

  • 1. Investigation of Rare Protein Conformational Transitions via Dissipation-Corrected Targeted Molecular Dynamics.
    Post M; Wolf S; Stock G
    J Chem Theory Comput; 2023 Dec; 19(23):8978-8986. PubMed ID: 38011829
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Targeted Molecular Dynamics Calculations of Free Energy Profiles Using a Nonequilibrium Friction Correction.
    Wolf S; Stock G
    J Chem Theory Comput; 2018 Dec; 14(12):6175-6182. PubMed ID: 30407810
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Molecular Origin of Driving-Dependent Friction in Fluids.
    Post M; Wolf S; Stock G
    J Chem Theory Comput; 2022 May; 18(5):2816-2825. PubMed ID: 35442659
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Path separation of dissipation-corrected targeted molecular dynamics simulations of protein-ligand unbinding.
    Wolf S; Post M; Stock G
    J Chem Phys; 2023 Mar; 158(12):124106. PubMed ID: 37003731
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Global Langevin model of multidimensional biomolecular dynamics.
    Schaudinnus N; Lickert B; Biswas M; Stock G
    J Chem Phys; 2016 Nov; 145(18):184114. PubMed ID: 27846702
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Multisecond ligand dissociation dynamics from atomistic simulations.
    Wolf S; Lickert B; Bray S; Stock G
    Nat Commun; 2020 Jun; 11(1):2918. PubMed ID: 32522984
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Multiple time step molecular dynamics in the optimized isokinetic ensemble steered with the molecular theory of solvation: accelerating with advanced extrapolation of effective solvation forces.
    Omelyan I; Kovalenko A
    J Chem Phys; 2013 Dec; 139(24):244106. PubMed ID: 24387356
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Anisotropic Friction in a Ligand-Protein Complex.
    Cai W; Jäger M; Bullerjahn JT; Hugel T; Wolf S; Balzer BN
    Nano Lett; 2023 May; 23(10):4111-4119. PubMed ID: 36948207
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Probing the Binding Affinity by Jarzynski's Nonequilibrium Binding Free Energy and Rupture Time.
    Truong DT; Li MS
    J Phys Chem B; 2018 May; 122(17):4693-4699. PubMed ID: 29630379
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Rare Event Kinetics from Adaptive Bias Enhanced Sampling.
    Ray D; Ansari N; Rizzi V; Invernizzi M; Parrinello M
    J Chem Theory Comput; 2022 Nov; 18(11):6500-6509. PubMed ID: 36194840
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Evaluation of protein-ligand affinity prediction using steered molecular dynamics simulations.
    Okimoto N; Suenaga A; Taiji M
    J Biomol Struct Dyn; 2017 Nov; 35(15):3221-3231. PubMed ID: 27771988
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Minimum free energy pathways and free energy profiles for conformational transitions based on atomistic molecular dynamics simulations.
    van der Vaart A; Karplus M
    J Chem Phys; 2007 Apr; 126(16):164106. PubMed ID: 17477588
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Calculating potentials of mean force from steered molecular dynamics simulations.
    Park S; Schulten K
    J Chem Phys; 2004 Apr; 120(13):5946-61. PubMed ID: 15267476
    [TBL] [Abstract][Full Text] [Related]  

  • 14. How maltose influences structural changes to bind to maltose-binding protein: results from umbrella sampling simulation.
    Mascarenhas NM; Kästner J
    Proteins; 2013 Feb; 81(2):185-98. PubMed ID: 22933379
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Unfolding Dynamics of Ubiquitin from Constant Force MD Simulation: Entropy-Enthalpy Interplay Shapes the Free-Energy Landscape.
    Sahoo AK; Bagchi B; Maiti PK
    J Phys Chem B; 2019 Feb; 123(6):1228-1236. PubMed ID: 30665306
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Conformational dynamics of a ligand-free adenylate kinase.
    Song HD; Zhu F
    PLoS One; 2013; 8(7):e68023. PubMed ID: 23861846
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Variational implicit-solvent predictions of the dry-wet transition pathways for ligand-receptor binding and unbinding kinetics.
    Zhou S; Weiß RG; Cheng LT; Dzubiella J; McCammon JA; Li B
    Proc Natl Acad Sci U S A; 2019 Jul; 116(30):14989-14994. PubMed ID: 31270236
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Peptide Dynamics and Metadynamics: Leveraging Enhanced Sampling Molecular Dynamics to Robustly Model Long-Timescale Transitions.
    Clayton J; Baweja L; Wereszczynski J
    Methods Mol Biol; 2022; 2405():151-167. PubMed ID: 35298813
    [TBL] [Abstract][Full Text] [Related]  

  • 19. The Good, the Bad, and the Ugly: "HiPen", a New Dataset for Validating (S)QM/MM Free Energy Simulations.
    Kearns FL; Warrensford L; Boresch S; Woodcock HL
    Molecules; 2019 Feb; 24(4):. PubMed ID: 30769826
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations.
    Wolf S; Amaral M; Lowinski M; Vallée F; Musil D; Güldenhaupt J; Dreyer MK; Bomke J; Frech M; Schlitter J; Gerwert K
    J Chem Inf Model; 2019 Dec; 59(12):5135-5147. PubMed ID: 31697501
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.