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.
152 related articles for article (PubMed ID: 29962020)
1. An attempt to incorporate effect of direct interaction between a ligand and explicit water molecules into MM/3D-RISM. Gohda K Chem Biol Drug Des; 2018 Oct; 92(4):1788-1800. PubMed ID: 29962020 [TBL] [Abstract][Full Text] [Related]
2. A novel ligand-mapping method based on molecular liquid theory. Imai T Curr Pharm Des; 2011; 17(17):1685-94. PubMed ID: 21619527 [TBL] [Abstract][Full Text] [Related]
4. Biomolecular Simulations with the Three-Dimensional Reference Interaction Site Model with the Kovalenko-Hirata Closure Molecular Solvation Theory. Roy D; Kovalenko A Int J Mol Sci; 2021 May; 22(10):. PubMed ID: 34064655 [TBL] [Abstract][Full Text] [Related]
5. Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series. Güssregen S; Matter H; Hessler G; Lionta E; Heil J; Kast SM J Chem Inf Model; 2017 Jul; 57(7):1652-1666. PubMed ID: 28565907 [TBL] [Abstract][Full Text] [Related]
6. Role of Solvation in Drug Design as Revealed by the Statistical Mechanics Integral Equation Theory of Liquids. Yoshida N J Chem Inf Model; 2017 Nov; 57(11):2646-2656. PubMed ID: 28991467 [TBL] [Abstract][Full Text] [Related]
7. A New Approach for Investigating the Molecular Recognition of Protein: Toward Structure-Based Drug Design Based on the 3D-RISM Theory. Kiyota Y; Yoshida N; Hirata F J Chem Theory Comput; 2011 Nov; 7(11):3803-15. PubMed ID: 26598271 [TBL] [Abstract][Full Text] [Related]
8. 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]
9. SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling. Luchko T; Blinov N; Limon GC; Joyce KP; Kovalenko A J Comput Aided Mol Des; 2016 Nov; 30(11):1115-1127. PubMed ID: 27585474 [TBL] [Abstract][Full Text] [Related]
10. Molecular Recognition and Self-Organization in Life Phenomena Studied by a Statistical Mechanics of Molecular Liquids, the RISM/3D-RISM Theory. Sugita M; Onishi I; Irisa M; Yoshida N; Hirata F Molecules; 2021 Jan; 26(2):. PubMed ID: 33430461 [TBL] [Abstract][Full Text] [Related]
11. A Systematic Analysis of the Binding Affinity between the Pim-1 Kinase and Its Inhibitors Based on the MM/3D-RISM/KH Method. Hasegawa T; Sugita M; Kikuchi T; Hirata F J Chem Inf Model; 2017 Nov; 57(11):2789-2798. PubMed ID: 29019402 [TBL] [Abstract][Full Text] [Related]
12. gr Predictor: A Deep Learning Model for Predicting the Hydration Structures around Proteins. Kawama K; Fukushima Y; Ikeguchi M; Ohta M; Yoshidome T J Chem Inf Model; 2022 Sep; 62(18):4460-4473. PubMed ID: 36068974 [TBL] [Abstract][Full Text] [Related]
13. 3D-RISM-AI: A Machine Learning Approach to Predict Protein-Ligand Binding Affinity Using 3D-RISM. Osaki K; Ekimoto T; Yamane T; Ikeguchi M J Phys Chem B; 2022 Aug; 126(33):6148-6158. PubMed ID: 35969673 [TBL] [Abstract][Full Text] [Related]
14. MTS-MD of Biomolecules Steered with 3D-RISM-KH Mean Solvation Forces Accelerated with Generalized Solvation Force Extrapolation. Omelyan I; Kovalenko A J Chem Theory Comput; 2015 Apr; 11(4):1875-95. PubMed ID: 26574393 [TBL] [Abstract][Full Text] [Related]
15. Massively parallel implementation of 3D-RISM calculation with volumetric 3D-FFT. Maruyama Y; Yoshida N; Tadano H; Takahashi D; Sato M; Hirata F J Comput Chem; 2014 Jul; 35(18):1347-55. PubMed ID: 24771232 [TBL] [Abstract][Full Text] [Related]
16. A molecular reconstruction approach to site-based 3D-RISM and comparison to GIST hydration thermodynamic maps in an enzyme active site. Nguyen C; Yamazaki T; Kovalenko A; Case DA; Gilson MK; Kurtzman T; Luchko T PLoS One; 2019; 14(7):e0219473. PubMed ID: 31291328 [TBL] [Abstract][Full Text] [Related]
17. Electronic structure, binding energy, and solvation structure of the streptavidin-biotin supramolecular complex: ONIOM and 3D-RISM study. Li Q; Gusarov S; Evoy S; Kovalenko A J Phys Chem B; 2009 Jul; 113(29):9958-67. PubMed ID: 19545155 [TBL] [Abstract][Full Text] [Related]
18. Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent. Roy D; Kovalenko A J Comput Aided Mol Des; 2019 Oct; 33(10):905-912. PubMed ID: 31637566 [TBL] [Abstract][Full Text] [Related]
19. Calculation of local water densities in biological systems: a comparison of molecular dynamics simulations and the 3D-RISM-KH molecular theory of solvation. Stumpe MC; Blinov N; Wishart D; Kovalenko A; Pande VS J Phys Chem B; 2011 Jan; 115(2):319-28. PubMed ID: 21174421 [TBL] [Abstract][Full Text] [Related]
20. Ligand mapping on protein surfaces by the 3D-RISM theory: toward computational fragment-based drug design. Imai T; Oda K; Kovalenko A; Hirata F; Kidera A J Am Chem Soc; 2009 Sep; 131(34):12430-40. PubMed ID: 19655800 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]