Skip to main page content
Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation

Search Page

My NCBI Filters
Text availability
Article attribute
Article type
Publication date

Search Results

683 results
Filters applied: . Clear all Results are displayed in a computed author sort order. Results by year timeline is unavailable
Page 1
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 …
Helical rosette nanotubes with tunable stability and hierarchy.
Moralez JG, Raez J, Yamazaki T, Motkuri RK, Kovalenko A, Fenniri H. Moralez JG, et al. Among authors: kovalenko a. J Am Chem Soc. 2005 Jun 15;127(23):8307-9. doi: 10.1021/ja051496t. J Am Chem Soc. 2005. PMID: 15941263
Self-consistent combination of the three-dimensional RISM theory of molecular solvation with analytical gradients and the Amsterdam density functional package.
Gusarov S, Ziegler T, Kovalenko A. Gusarov S, et al. Among authors: kovalenko a. J Phys Chem A. 2006 May 11;110(18):6083-90. doi: 10.1021/jp054344t. J Phys Chem A. 2006. PMID: 16671679
To evaluate the accuracy of the present method, test calculations have been carried out for a number of small molecules, including four glycine conformers, a set of small organic compounds, and carbon nanotubes of various lengths in aqueous solution. ...This new dev …
To evaluate the accuracy of the present method, test calculations have been carried out for a number of small molecules, including fo …
683 results