Fornabaio M - Search Results

1

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. J Med Chem. 2003 Oct 9;46(21):4487-500. doi: 10.1021/jm0302593. J Med Chem. 2003. PMID: 14521411

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: fornabaio m. 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. 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: fornabaio m. 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: fornabaio m. 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: fornabaio m. 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

Complexity in modeling and understanding protonation states: computational titration of HIV-1-protease-inhibitor complexes.

Tripathi A, Fornabaio M, Spyrakis F, Mozzarelli A, Cozzini P, Kellogg GE. Tripathi A, et al. Among authors: fornabaio m. Chem Biodivers. 2007 Nov;4(11):2564-77. doi: 10.1002/cbdv.200790210. Chem Biodivers. 2007. PMID: 18027371

8

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: fornabaio m. 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

9

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: fornabaio m. 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

10

Docking and hydropathic scoring of polysubstituted pyrrole compounds with antitubulin activity.

Tripathi A, Fornabaio M, Kellogg GE, Gupton JT, Gewirtz DA, Yeudall WA, Vega NE, Mooberry SL. Tripathi A, et al. Among authors: fornabaio m. Bioorg Med Chem. 2008 Mar 1;16(5):2235-42. doi: 10.1016/j.bmc.2007.11.076. Epub 2007 Dec 4. Bioorg Med Chem. 2008. PMID: 18083520 Free PMC article.

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