Mozzarelli A - Search Results

1

The Roles of Water in the Protein Matrix: A Largely Untapped Resource for Drug Discovery.

Spyrakis F, Ahmed MH, Bayden AS, Cozzini P, Mozzarelli A, Kellogg GE. Spyrakis F, et al. Among authors: mozzarelli a. J Med Chem. 2017 Aug 24;60(16):6781-6827. doi: 10.1021/acs.jmedchem.7b00057. Epub 2017 May 5. J Med Chem. 2017. PMID: 28475332 Free article. Review.

2

Novel allosteric effectors of the tryptophan synthase alpha(2)beta(2) complex identified by computer-assisted molecular modeling.

Marabotti A, Cozzini P, Mozzarelli A. Marabotti A, et al. Among authors: mozzarelli a. Biochim Biophys Acta. 2000 Feb 9;1476(2):287-99. doi: 10.1016/s0167-4838(99)00242-3. Biochim Biophys Acta. 2000. PMID: 10669793

3

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: mozzarelli a. 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

4

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: mozzarelli a. J Med Chem. 2002 Jun 6;45(12):2469-83. doi: 10.1021/jm0200299. J Med Chem. 2002. PMID: 12036355

5

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

6

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: mozzarelli a. 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

7

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: mozzarelli a. J Med Chem. 2004 Aug 26;47(18):4507-16. doi: 10.1021/jm030596b. J Med Chem. 2004. PMID: 15317462

8

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: mozzarelli a. J Am Chem Soc. 2004 Sep 29;126(38):11764-5. doi: 10.1021/ja0465754. J Am Chem Soc. 2004. PMID: 15382890

9

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: mozzarelli a. Curr Med Chem. 2004 Dec;11(23):3093-118. doi: 10.2174/0929867043363929. Curr Med Chem. 2004. PMID: 15579003 Review.

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: mozzarelli a. 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

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