190 related articles for article (PubMed ID: 23247390)
1. Free enthalpies of replacing water molecules in protein binding pockets.
Riniker S; Barandun LJ; Diederich F; Krämer O; Steffen A; van Gunsteren WF
J Comput Aided Mol Des; 2012 Dec; 26(12):1293-309. PubMed ID: 23247390
[TBL] [Abstract][Full Text] [Related]
2. Beyond affinity: enthalpy-entropy factorization unravels complexity of a flat structure-activity relationship for inhibition of a tRNA-modifying enzyme.
Neeb M; Betz M; Heine A; Barandun LJ; Hohn C; Diederich F; Klebe G
J Med Chem; 2014 Jul; 57(13):5566-78. PubMed ID: 24960372
[TBL] [Abstract][Full Text] [Related]
3. From lin-benzoguanines to lin-benzohypoxanthines as ligands for Zymomonas mobilis tRNA-guanine transglycosylase: replacement of protein-ligand hydrogen bonding by importing water clusters.
Barandun LJ; Immekus F; Kohler PC; Tonazzi S; Wagner B; Wendelspiess S; Ritschel T; Heine A; Kansy M; Klebe G; Diederich F
Chemistry; 2012 Jul; 18(30):9246-57. PubMed ID: 22736391
[TBL] [Abstract][Full Text] [Related]
4. Constraining binding hot spots: NMR and molecular dynamics simulations provide a structural explanation for enthalpy-entropy compensation in SH2-ligand binding.
Ward JM; Gorenstein NM; Tian J; Martin SF; Post CB
J Am Chem Soc; 2010 Aug; 132(32):11058-70. PubMed ID: 20698672
[TBL] [Abstract][Full Text] [Related]
5. Replacement of water molecules in a phosphate binding site by furanoside-appended lin-benzoguanine ligands of tRNA-guanine transglycosylase (TGT).
Barandun LJ; Ehrmann FR; Zimmerli D; Immekus F; Giroud M; Grünenfelder C; Schweizer WB; Bernet B; Betz M; Heine A; Klebe G; Diederich F
Chemistry; 2015 Jan; 21(1):126-35. PubMed ID: 25483606
[TBL] [Abstract][Full Text] [Related]
6. How to replace the residual solvation shell of polar active site residues to achieve nanomolar inhibition of tRNA-guanine transglycosylase.
Ritschel T; Kohler PC; Neudert G; Heine A; Diederich F; Klebe G
ChemMedChem; 2009 Dec; 4(12):2012-23. PubMed ID: 19894214
[TBL] [Abstract][Full Text] [Related]
7. Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: binding of phosphonamidate to the S₁'-pocket of thermolysin.
Englert L; Biela A; Zayed M; Heine A; Hangauer D; Klebe G
Biochim Biophys Acta; 2010 Nov; 1800(11):1192-202. PubMed ID: 20600625
[TBL] [Abstract][Full Text] [Related]
8. The role of aspartic acid 143 in E. coli tRNA-guanine transglycosylase: insights from mutagenesis studies and computational modeling.
Todorov KA; Tan XJ; Nonekowski ST; Garcia GA; Carlson HA
Biophys J; 2005 Sep; 89(3):1965-77. PubMed ID: 15951383
[TBL] [Abstract][Full Text] [Related]
9. Hydration properties of ligands and drugs in protein binding sites: tightly-bound, bridging water molecules and their effects and consequences on molecular design strategies.
García-Sosa AT
J Chem Inf Model; 2013 Jun; 53(6):1388-405. PubMed ID: 23662606
[TBL] [Abstract][Full Text] [Related]
10. The importance of hydration thermodynamics in fragment-to-lead optimization.
Ichihara O; Shimada Y; Yoshidome D
ChemMedChem; 2014 Dec; 9(12):2708-17. PubMed ID: 25164952
[TBL] [Abstract][Full Text] [Related]
11. Crystal structure analysis and in silico pKa calculations suggest strong pKa shifts of ligands as driving force for high-affinity binding to TGT.
Ritschel T; Hoertner S; Heine A; Diederich F; Klebe G
Chembiochem; 2009 Mar; 10(4):716-27. PubMed ID: 19199329
[TBL] [Abstract][Full Text] [Related]
12. Van der Waals interactions dominate ligand-protein association in a protein binding site occluded from solvent water.
Barratt E; Bingham RJ; Warner DJ; Laughton CA; Phillips SE; Homans SW
J Am Chem Soc; 2005 Aug; 127(33):11827-34. PubMed ID: 16104761
[TBL] [Abstract][Full Text] [Related]
13. Standard free energy of releasing a localized water molecule from the binding pockets of proteins: double-decoupling method.
Hamelberg D; McCammon JA
J Am Chem Soc; 2004 Jun; 126(24):7683-9. PubMed ID: 15198616
[TBL] [Abstract][Full Text] [Related]
14. Water makes the difference: rearrangement of water solvation layer triggers non-additivity of functional group contributions in protein-ligand binding.
Biela A; Betz M; Heine A; Klebe G
ChemMedChem; 2012 Aug; 7(8):1423-34. PubMed ID: 22733601
[TBL] [Abstract][Full Text] [Related]
15. Free energy, entropy, and enthalpy of a water molecule in various protein environments.
Yu H; Rick SW
J Phys Chem B; 2010 Sep; 114(35):11552-60. PubMed ID: 20704188
[TBL] [Abstract][Full Text] [Related]
16. Advancing GIST-Based Solvent Functionals through Multiobjective Optimization of Solvent Enthalpy and Entropy Scoring Terms.
Hüfner-Wulsdorf T; Klebe G
J Chem Inf Model; 2020 Dec; 60(12):6654-6665. PubMed ID: 33264016
[TBL] [Abstract][Full Text] [Related]
17. Water networks contribute to enthalpy/entropy compensation in protein-ligand binding.
Breiten B; Lockett MR; Sherman W; Fujita S; Al-Sayah M; Lange H; Bowers CM; Heroux A; Krilov G; Whitesides GM
J Am Chem Soc; 2013 Oct; 135(41):15579-84. PubMed ID: 24044696
[TBL] [Abstract][Full Text] [Related]
18. Estimation of Solvation Entropy and Enthalpy via Analysis of Water Oxygen-Hydrogen Correlations.
Velez-Vega C; McKay DJ; Kurtzman T; Aravamuthan V; Pearlstein RA; Duca JS
J Chem Theory Comput; 2015 Nov; 11(11):5090-102. PubMed ID: 26574307
[TBL] [Abstract][Full Text] [Related]
19. Free energies and entropies of water molecules at the inhibitor-protein interface of DNA gyrase.
Yu H; Rick SW
J Am Chem Soc; 2009 May; 131(18):6608-13. PubMed ID: 19374378
[TBL] [Abstract][Full Text] [Related]
20. Assessment of Hydration Thermodynamics at Protein Interfaces with Grid Cell Theory.
Gerogiokas G; Southey MW; Mazanetz MP; Heifetz A; Bodkin M; Law RJ; Henchman RH; Michel J
J Phys Chem B; 2016 Oct; 120(40):10442-10452. PubMed ID: 27645529
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
