122 related articles for article (PubMed ID: 36594509)
1. Realization of the structural fluctuation of biomolecules in solution: Generalized Langevin mode analysis.
Sugita M; Hirata F
J Comput Chem; 2023 Apr; 44(10):1031-1039. PubMed ID: 36594509
[TBL] [Abstract][Full Text] [Related]
2. Structural Fluctuation, Relaxation, and Folding of Protein: An Approach Based on the Combined Generalized Langevin and RISM/3D-RISM Theories.
Hirata F
Molecules; 2023 Oct; 28(21):. PubMed ID: 37959769
[TBL] [Abstract][Full Text] [Related]
3. Structural fluctuation of protein in water around its native state: a new statistical mechanics formulation.
Kim B; Hirata F
J Chem Phys; 2013 Feb; 138(5):054108. PubMed ID: 23406099
[TBL] [Abstract][Full Text] [Related]
4. 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]
5. 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]
6. 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]
7. A theory of chemical reactions in biomolecules in solution: Generalized Langevin mode analysis (GLMA).
Hirata F
J Chem Phys; 2023 Apr; 158(14):144108. PubMed ID: 37061466
[TBL] [Abstract][Full Text] [Related]
8. Structural fluctuation of proteins induced by thermodynamic perturbation.
Hirata F; Akasaka K
J Chem Phys; 2015 Jan; 142(4):044110. PubMed ID: 25637972
[TBL] [Abstract][Full Text] [Related]
9. 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]
10. Solvation dynamics in polar solvents studied by means of RISM/mode-coupling theory.
Nishiyama K; Yamaguchi T; Hirata F
J Phys Chem B; 2009 Mar; 113(9):2800-4. PubMed ID: 19708212
[TBL] [Abstract][Full Text] [Related]
11. Combination of molecular dynamics method and 3D-RISM theory for conformational sampling of large flexible molecules in solution.
Miyata T; Hirata F
J Comput Chem; 2008 Apr; 29(6):871-82. PubMed ID: 17963231
[TBL] [Abstract][Full Text] [Related]
12. 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]
13. An MM/3D-RISM approach for ligand binding affinities.
Genheden S; Luchko T; Gusarov S; Kovalenko A; Ryde U
J Phys Chem B; 2010 Jul; 114(25):8505-16. PubMed ID: 20524650
[TBL] [Abstract][Full Text] [Related]
14. 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]
15. Macromolecular crowding: chemistry and physics meet biology (Ascona, Switzerland, 10-14 June 2012).
Foffi G; Pastore A; Piazza F; Temussi PA
Phys Biol; 2013 Aug; 10(4):040301. PubMed ID: 23912807
[TBL] [Abstract][Full Text] [Related]
16. Envisaging Structural Insight of a Terminally Protected Proline Dipeptide by Raman Spectroscopy and Density Functional Theory Analyses.
Das S; Pal U; Chatterjee M; Pramanik SK; Banerji B; Maiti NC
J Phys Chem A; 2016 Dec; 120(49):9829-9840. PubMed ID: 27973793
[TBL] [Abstract][Full Text] [Related]
17. 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]
18. Spatial decomposition of solvation free energy based on the 3D integral equation theory of molecular liquid: application to miniproteins.
Yamazaki T; Kovalenko A
J Phys Chem B; 2011 Jan; 115(2):310-8. PubMed ID: 21166382
[TBL] [Abstract][Full Text] [Related]
19. Dual Approach to Vibrational Spectra in Solution: Microscopic Influence of Hydrogen Bonding to the State of Motion of Glycine in Water.
Kitamura Y; Takenaka N; Koyano Y; Nagaoka M
J Chem Theory Comput; 2014 Aug; 10(8):3369-79. PubMed ID: 26588305
[TBL] [Abstract][Full Text] [Related]
20. Manifestation of hydration of Na
Morozov A; Nazdracheva T; Kochur A; Yavna V
Spectrochim Acta A Mol Biomol Spectrosc; 2023 Feb; 287(Pt 2):122119. PubMed ID: 36413825
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
