Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation

Search Page

Filters

My NCBI Filters

Text availability

Article attribute

Article type

Publication date

Search Results

730 results

Filters applied: . Clear all
Results are displayed in a computed author sort order. The Results By Year timeline is not available.
Page 1
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. Hinge VK, et al. Among authors: kovalenko a. J Comput Aided Mol Des. 2019 Oct;33(10):913-926. doi: 10.1007/s10822-019-00239-3. Epub 2019 Nov 4. J Comput Aided Mol Des. 2019. PMID: 31686367
A recent X-ray crystal structure has revealed that 5-Fluorouridine (5-FUrd) binds at the W32 binding site and can act as a pharmacophore scaffold for the development of anti-ALS drugs. ...The docked configuration is within 0.58 A (RMSD) of the observed config …
A recent X-ray crystal structure has revealed that 5-Fluorouridine (5-FUrd) binds at the W32 binding site and can act as a pha …
3D-RISM-Dock: A New Fragment-Based Drug Design Protocol.
Nikolić D, Blinov N, Wishart D, Kovalenko A. Nikolić D, et al. Among authors: kovalenko a. J Chem Theory Comput. 2012 Sep 11;8(9):3356-72. doi: 10.1021/ct300257v. Epub 2012 Aug 21. J Chem Theory Comput. 2012. PMID: 26605742
We explore a new approach in the rational design of specificity in molecular recognition of small molecules based on statistical-mechanical integral equation theory of molecular liquids in the form of the three-dimensional reference interaction site model with the Koval …
We explore a new approach in the rational design of specificity in molecular recognition of small molecules based on statistical-mech …
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. Blinov N, et al. Among authors: kovalenko a. J Phys Chem B. 2019 Mar 21;123(11):2491-2506. doi: 10.1021/acs.jpcb.9b00480. Epub 2019 Mar 12. J Phys Chem B. 2019. PMID: 30811210
Structural characterization of amyloid (A)beta peptides implicated in Alzheimer's disease is a challenging problem due to their intrinsically disordered nature and their high propensity for aggregation. ...In this study, we employ the statistical-mechanical, three-d …
Structural characterization of amyloid (A)beta peptides implicated in Alzheimer's disease is a challenging problem due to thei …
Octanol-Water Partition Coefficient from 3D-RISM-KH Molecular Theory of Solvation with Partial Molar Volume Correction.
Huang W, Blinov N, Kovalenko A. Huang W, et al. Among authors: kovalenko a. J Phys Chem B. 2015 Apr 30;119(17):5588-97. doi: 10.1021/acs.jpcb.5b01291. Epub 2015 Apr 15. J Phys Chem B. 2015. PMID: 25844645
The partition coefficient is related to the transfer free energy of a compound from water to octanol. Here, we introduce a new protocol for prediction of the partition coefficient based on the statistical-mechanical, 3D-RISM-KH molecular theory of solvation. ...Here …
The partition coefficient is related to the transfer free energy of a compound from water to octanol. Here, we introduce a new …
730 results