Mozzarelli A - Search Results

1

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

2

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

3

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: mozzarelli a. Chem Biodivers. 2007 Nov;4(11):2564-77. doi: 10.1002/cbdv.200790210. Chem Biodivers. 2007. PMID: 18027371

4

Unintended consequences? Water molecules at biological and crystallographic protein-protein interfaces.

Ahmed MH, Habtemariam M, Safo MK, Scarsdale JN, Spyrakis F, Cozzini P, Mozzarelli A, Kellogg GE. Ahmed MH, et al. Among authors: mozzarelli a. Comput Biol Chem. 2013 Dec;47:126-41. doi: 10.1016/j.compbiolchem.2013.08.009. Epub 2013 Sep 5. Comput Biol Chem. 2013. PMID: 24076743

5

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

6

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

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

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: mozzarelli a. 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

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