BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

163 related articles for article (PubMed ID: 37959769)

  • 21. 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]  

  • 22. Accelerating the 3D reference interaction site model theory of molecular solvation with treecode summation and cut-offs.
    Wilson L; Krasny R; Luchko T
    J Comput Chem; 2022 Jul; 43(18):1251-1270. PubMed ID: 35567580
    [TBL] [Abstract][Full Text] [Related]  

  • 23. 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]  

  • 24. 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]  

  • 25. Efficient treatment of solvation shells in 3D molecular theory of solvation.
    Gusarov S; Pujari BS; Kovalenko A
    J Comput Chem; 2012 Jun; 33(17):1478-94. PubMed ID: 22522583
    [TBL] [Abstract][Full Text] [Related]  

  • 26. A molecular theory of the structural dynamics of protein induced by a perturbation.
    Hirata F
    J Chem Phys; 2016 Dec; 145(23):234106. PubMed ID: 28010110
    [TBL] [Abstract][Full Text] [Related]  

  • 27. A closure relation to molecular theory of solvation for macromolecules.
    Kobryn AE; Gusarov S; Kovalenko A
    J Phys Condens Matter; 2016 Oct; 28(40):404003. PubMed ID: 27549008
    [TBL] [Abstract][Full Text] [Related]  

  • 28. 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]  

  • 29. Electric Interfacial Layer of Modified Cellulose Nanocrystals in Aqueous Electrolyte Solution: Predictions by the Molecular Theory of Solvation.
    Lyubimova O; Stoyanov SR; Gusarov S; Kovalenko A
    Langmuir; 2015 Jun; 31(25):7106-16. PubMed ID: 26053228
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Communication: Free-energy analysis of hydration effect on protein with explicit solvent: equilibrium fluctuation of cytochrome c.
    Karino Y; Matubayasi N
    J Chem Phys; 2011 Jan; 134(4):041105. PubMed ID: 21280680
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Effect of Molecular Orientational Correlations on Solvation Free Energy Computed by Reference Interaction Site Model Theory.
    Tanimoto S; Yoshida N; Yamaguchi T; Ten-No SL; Nakano H
    J Chem Inf Model; 2019 Sep; 59(9):3770-3781. PubMed ID: 31408604
    [TBL] [Abstract][Full Text] [Related]  

  • 32. 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]  

  • 33. Solvent Composition Effects on the Structural Properties of the Aβ42 Monomer from the 3D-RISM-KH Molecular Theory of Solvation.
    Blinov N; Wishart DS; Kovalenko A
    J Phys Chem B; 2019 Mar; 123(11):2491-2506. PubMed ID: 30811210
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Improving the performance of the coupled reference interaction site model-hyper-netted chain (RISM-HNC)/simulation method for free energy of solvation.
    Freedman H; Le L; Tuszynski JA; Truong TN
    J Phys Chem B; 2008 Feb; 112(8):2340-8. PubMed ID: 18251537
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Theoretical analysis of the domain-swapped dimerization of cytochrome c: An MD and 3D-RISM approach.
    Yoshida N; Higashi M; Motoki H; Hirota S
    J Chem Phys; 2018 Jan; 148(2):025102. PubMed ID: 29331115
    [TBL] [Abstract][Full Text] [Related]  

  • 36. The role of hydration effects in 5-fluorouridine binding to SOD1: insight from a new 3D-RISM-KH based protocol for including structural water in docking simulations.
    Hinge VK; Blinov N; Roy D; Wishart DS; Kovalenko A
    J Comput Aided Mol Des; 2019 Oct; 33(10):913-926. PubMed ID: 31686367
    [TBL] [Abstract][Full Text] [Related]  

  • 37. 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]  

  • 38. Discrimination between native and intentionally misfolded conformations of proteins: ES/IS, a new method for calculating conformational free energy that uses both dynamics simulations with an explicit solvent and an implicit solvent continuum model.
    Vorobjev YN; Almagro JC; Hermans J
    Proteins; 1998 Sep; 32(4):399-413. PubMed ID: 9726412
    [TBL] [Abstract][Full Text] [Related]  

  • 39. 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]  

  • 40. Multisolvent Models for Solvation Free Energy Predictions Using 3D-RISM Hydration Thermodynamic Descriptors.
    Subramanian V; Ratkova E; Palmer D; Engkvist O; Fedorov M; Llinas A
    J Chem Inf Model; 2020 Jun; 60(6):2977-2988. PubMed ID: 32311268
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 9.