Abraham DJ - Search Results

1

Mapping the energetics of water-protein and water-ligand interactions with the "natural" HINT forcefield: predictive tools for characterizing the roles of water in biomolecules.

Amadasi A, Spyrakis F, Cozzini P, Abraham DJ, Kellogg GE, Mozzarelli A. Amadasi A, et al. Among authors: abraham dj. J Mol Biol. 2006 Apr 21;358(1):289-309. doi: 10.1016/j.jmb.2006.01.053. Epub 2006 Feb 2. J Mol Biol. 2006. PMID: 16497327

2

Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 1. Models without explicit constrained water.

Cozzini P, Fornabaio M, Marabotti A, Abraham DJ, Kellogg GE, Mozzarelli A. Cozzini P, et al. Among authors: abraham dj. J Med Chem. 2002 Jun 6;45(12):2469-83. doi: 10.1021/jm0200299. J Med Chem. 2002. PMID: 12036355

3

Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 3. The free energy contribution of structural water molecules in HIV-1 protease complexes.

Fornabaio M, Spyrakis F, Mozzarelli A, Cozzini P, Abraham DJ, Kellogg GE. Fornabaio M, et al. Among authors: abraham dj. J Med Chem. 2004 Aug 26;47(18):4507-16. doi: 10.1021/jm030596b. J Med Chem. 2004. PMID: 15317462

4

Computational titration analysis of a multiprotic HIV-1 protease-ligand complex.

Spyrakis F, Fornabaio M, Cozzini P, Mozzarelli A, Abraham DJ, Kellogg GE. Spyrakis F, et al. Among authors: abraham dj. J Am Chem Soc. 2004 Sep 29;126(38):11764-5. doi: 10.1021/ja0465754. J Am Chem Soc. 2004. PMID: 15382890

5

Free energy of ligand binding to protein: evaluation of the contribution of water molecules by computational methods.

Cozzini P, Fornabaio M, Marabotti A, Abraham DJ, Kellogg GE, Mozzarelli A. Cozzini P, et al. Among authors: abraham dj. Curr Med Chem. 2004 Dec;11(23):3093-118. doi: 10.2174/0929867043363929. Curr Med Chem. 2004. PMID: 15579003 Review.

6

The consequences of scoring docked ligand conformations using free energy correlations.

Spyrakis F, Amadasi A, Fornabaio M, Abraham DJ, Mozzarelli A, Kellogg GE, Cozzini P. Spyrakis F, et al. Among authors: abraham dj. Eur J Med Chem. 2007 Jul;42(7):921-33. doi: 10.1016/j.ejmech.2006.12.037. Epub 2007 Jan 21. Eur J Med Chem. 2007. PMID: 17346861

7

HINT predictive analysis of binding between retinol binding protein and hydrophobic ligands.

Marabotti A, Balestreri L, Cozzini P, Mozzarelli A, Kellogg GE, Abraham DJ. Marabotti A, et al. Among authors: abraham dj. Bioorg Med Chem Lett. 2000 Sep 18;10(18):2129-32. doi: 10.1016/s0960-894x(00)00414-5. Bioorg Med Chem Lett. 2000. PMID: 10999486

8

Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 2. Computational titration and pH effects in molecular models of neuraminidase-inhibitor complexes.

Fornabaio M, Cozzini P, Mozzarelli A, Abraham DJ, Kellogg GE. Fornabaio M, et al. Among authors: abraham dj. J Med Chem. 2003 Oct 9;46(21):4487-500. doi: 10.1021/jm0302593. J Med Chem. 2003. PMID: 14521411

9

Getting it right: modeling of pH, solvent and "nearly" everything else in virtual screening of biological targets.

Kellogg GE, Fornabaio M, Spyrakis F, Lodola A, Cozzini P, Mozzarelli A, Abraham DJ. Kellogg GE, et al. Among authors: abraham dj. J Mol Graph Model. 2004 Jul;22(6):479-86. doi: 10.1016/j.jmgm.2004.03.008. J Mol Graph Model. 2004. PMID: 15182807

10

Tools for building a comprehensive modeling system for virtual screening under real biological conditions: The Computational Titration algorithm.

Kellogg GE, Fornabaio M, Chen DL, Abraham DJ, Spyrakis F, Cozzini P, Mozzarelli A. Kellogg GE, et al. Among authors: abraham dj. J Mol Graph Model. 2006 May;24(6):434-9. doi: 10.1016/j.jmgm.2005.09.001. Epub 2005 Oct 19. J Mol Graph Model. 2006. PMID: 16236534

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My Custom Filters

Publication date

Text availability

Article attribute

Article type

Article Language

Species

Sex

Age

Other

277 results

Search Page

Filters