157 related articles for article (PubMed ID: 29962020)
41. Ligand binding cooperativity: Bioisosteric replacement of CO with SO2 among thrombin inhibitors.
Said AM; Hangauer DG
Bioorg Med Chem Lett; 2016 Aug; 26(16):3850-4. PubMed ID: 27445170
[TBL] [Abstract][Full Text] [Related]
42. Including explicit water molecules as part of the protein structure in MM/PBSA calculations.
Zhu YL; Beroza P; Artis DR
J Chem Inf Model; 2014 Feb; 54(2):462-9. PubMed ID: 24432790
[TBL] [Abstract][Full Text] [Related]
43. 3D-RISM-MP2 Approach to Hydration Structure of Pt(II) and Pd(II) Complexes: Unusual H-Ahead Mode vs Usual O-Ahead One.
Aono S; Mori T; Sakaki S
J Chem Theory Comput; 2016 Mar; 12(3):1189-206. PubMed ID: 26863511
[TBL] [Abstract][Full Text] [Related]
44. Efficient and Accurate Hydration Site Profiling for Enclosed Binding Sites.
Masters MR; Mahmoud AH; Yang Y; Lill MA
J Chem Inf Model; 2018 Nov; 58(11):2183-2188. PubMed ID: 30289252
[TBL] [Abstract][Full Text] [Related]
45. Assessment of solvation effects on calculated binding affinity differences: trypsin inhibition by flavonoids as a model system for congeneric series.
Checa A; Ortiz AR; de Pascual-Teresa B; Gago F
J Med Chem; 1997 Dec; 40(25):4136-45. PubMed ID: 9406602
[TBL] [Abstract][Full Text] [Related]
46. A highly parallelizable integral equation theory for three dimensional solvent distribution function: application to biomolecules.
Yokogawa D; Sato H; Imai T; Sakaki S
J Chem Phys; 2009 Feb; 130(6):064111. PubMed ID: 19222271
[TBL] [Abstract][Full Text] [Related]
47. Theoretical study on aquation reaction of cis-platin complex: RISM-SCF-SEDD, a hybrid approach of accurate quantum chemical method and statistical mechanics.
Yokogawa D; Ono K; Sato H; Sakaki S
Dalton Trans; 2011 Nov; 40(42):11125-30. PubMed ID: 21837319
[TBL] [Abstract][Full Text] [Related]
48. Hydration thermodynamics using the reference interaction site model: speed or accuracy?
Frolov AI; Ratkova EL; Palmer DS; Fedorov MV
J Phys Chem B; 2011 May; 115(19):6011-22. PubMed ID: 21488649
[TBL] [Abstract][Full Text] [Related]
49. RISMiCal: A software package to perform fast RISM/3D-RISM calculations.
Maruyama Y; Yoshida N
J Comput Chem; 2024 Jun; 45(17):1470-1482. PubMed ID: 38472097
[TBL] [Abstract][Full Text] [Related]
50. Binding of a diverse set of ligands to avidin and streptavidin: an accurate quantitative prediction of their relative affinities by a combination of molecular mechanics and continuum solvent models.
Kuhn B; Kollman PA
J Med Chem; 2000 Oct; 43(20):3786-91. PubMed ID: 11020294
[TBL] [Abstract][Full Text] [Related]
51. Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
Nittinger E; Gibbons P; Eigenbrot C; Davies DR; Maurer B; Yu CL; Kiefer JR; Kuglstatter A; Murray J; Ortwine DF; Tang Y; Tsui V
J Comput Aided Mol Des; 2019 Mar; 33(3):307-330. PubMed ID: 30756207
[TBL] [Abstract][Full Text] [Related]
52. Characterizing hydration sites in protein-ligand complexes towards the design of novel ligands.
Matter H; Güssregen S
Bioorg Med Chem Lett; 2018 Aug; 28(14):2343-2352. PubMed ID: 29880400
[TBL] [Abstract][Full Text] [Related]
53. Molecular thermodynamics of trifluoroethanol-induced helix formation: analysis of the solvation structure and free energy by the 3D-RISM theory.
Imai T; Kovalenko A; Hirata F; Kidera A
Interdiscip Sci; 2009 Jun; 1(2):156-60. PubMed ID: 20640830
[TBL] [Abstract][Full Text] [Related]
54. An application of coupled reference interaction site model/molecular dynamics to the conformational analysis of the alanine dipeptide.
Freedman H; Truong TN
J Chem Phys; 2004 Dec; 121(24):12447-56. PubMed ID: 15606265
[TBL] [Abstract][Full Text] [Related]
55. Estimating glycosaminoglycan-protein interaction affinity: water dominates the specific antithrombin-heparin interaction.
Sarkar A; Yu W; Desai UR; MacKerell AD; Mosier PD
Glycobiology; 2016 Oct; 26(10):1041-1047. PubMed ID: 27496757
[TBL] [Abstract][Full Text] [Related]
56. Fast and General Method To Predict the Physicochemical Properties of Druglike Molecules Using the Integral Equation Theory of Molecular Liquids.
Palmer DS; Mišin M; Fedorov MV; Llinas A
Mol Pharm; 2015 Sep; 12(9):3420-32. PubMed ID: 26212723
[TBL] [Abstract][Full Text] [Related]
57. 3D-RISM-Dock: A New Fragment-Based Drug Design Protocol.
Nikolić D; Blinov N; Wishart D; Kovalenko A
J Chem Theory Comput; 2012 Sep; 8(9):3356-72. PubMed ID: 26605742
[TBL] [Abstract][Full Text] [Related]
58. Protein-Ligand Complex Solvation Thermodynamics: Development, Parameterization, and Testing of GIST-Based Solvent Functionals.
Hüfner-Wulsdorf T; Klebe G
J Chem Inf Model; 2020 Mar; 60(3):1409-1423. PubMed ID: 31922753
[TBL] [Abstract][Full Text] [Related]
59. Molecular recognition in biomolecules studied by statistical-mechanical integral-equation theory of liquids.
Yoshida N; Imai T; Phongphanphanee S; Kovalenko A; Hirata F
J Phys Chem B; 2009 Jan; 113(4):873-86. PubMed ID: 19105732
[TBL] [Abstract][Full Text] [Related]
60. Prediction of P-glycoprotein inhibitors with machine learning classification models and 3D-RISM-KH theory based solvation energy descriptors.
Hinge VK; Roy D; Kovalenko A
J Comput Aided Mol Des; 2019 Nov; 33(11):965-971. PubMed ID: 31745705
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]