Procacci P - Search Results

1

Addressing Suboptimal Poses in Nonequilibrium Alchemical Calculations.

Karrenbrock M, Rizzi V, Procacci P, Gervasio FL. Karrenbrock M, et al. Among authors: procacci p. J Phys Chem B. 2024 Feb 22;128(7):1595-1605. doi: 10.1021/acs.jpcb.3c06516. Epub 2024 Feb 7. J Phys Chem B. 2024. PMID: 38323915

2

The nature of intermolecular interactions between aromatic amino acid residues.

Gervasio FL, Chelli R, Procacci P, Schettino V. Gervasio FL, et al. Among authors: procacci p. Proteins. 2002 Jul 1;48(1):117-25. doi: 10.1002/prot.10116. Proteins. 2002. PMID: 12012343

3

Stacking and T-shape competition in aromatic-aromatic amino acid interactions.

Chelli R, Gervasio FL, Procacci P, Schettino V. Chelli R, et al. Among authors: procacci p. J Am Chem Soc. 2002 May 29;124(21):6133-43. doi: 10.1021/ja0121639. J Am Chem Soc. 2002. PMID: 12022848

4

Inter-residue and solvent-residue interactions in proteins: a statistical study on experimental structures.

Chelli R, Gervasio FL, Procacci P, Schettino V. Chelli R, et al. Among authors: procacci p. Proteins. 2004 Apr 1;55(1):139-51. doi: 10.1002/prot.20030. Proteins. 2004. PMID: 14997548

5

Metadynamics simulation of prion protein: beta-structure stability and the early stages of misfolding.

Barducci A, Chelli R, Procacci P, Schettino V, Gervasio FL, Parrinello M. Barducci A, et al. Among authors: procacci p. J Am Chem Soc. 2006 Mar 1;128(8):2705-10. doi: 10.1021/ja057076l. J Am Chem Soc. 2006. PMID: 16492057

6

Self-healing umbrella sampling: a non-equilibrium approach for quantitative free energy calculations.

Marsili S, Barducci A, Chelli R, Procacci P, Schettino V. Marsili S, et al. Among authors: procacci p. J Phys Chem B. 2006 Jul 27;110(29):14011-3. doi: 10.1021/jp062755j. J Phys Chem B. 2006. PMID: 16854090

7

Hummer and Szabo-like potential of mean force estimator for bidirectional nonequilibrium pulling experiments/simulations.

Nicolini P, Procacci P, Chelli R. Nicolini P, et al. Among authors: procacci p. J Phys Chem B. 2010 Jul 29;114(29):9546-54. doi: 10.1021/jp102263y. J Phys Chem B. 2010. PMID: 20597536

8

Intraligand hydrophobic interactions rationalize drug affinities for peptidyl-prolyl cis-trans isomerase protein.

Bizzarri M, Marsili S, Procacci P. Bizzarri M, et al. Among authors: procacci p. J Phys Chem B. 2011 May 19;115(19):6193-201. doi: 10.1021/jp110585p. Epub 2011 Apr 18. J Phys Chem B. 2011. PMID: 21500789

9

Conformational landscape of N-glycosylated peptides detecting autoantibodies in multiple sclerosis, revealed by Hamiltonian replica exchange.

Guardiani C, Signorini GF, Livi R, Papini AM, Procacci P. Guardiani C, et al. Among authors: procacci p. J Phys Chem B. 2012 May 10;116(18):5458-67. doi: 10.1021/jp301442n. Epub 2012 Apr 30. J Phys Chem B. 2012. PMID: 22519978

10

I. Dissociation free energies of drug-receptor systems via non-equilibrium alchemical simulations: a theoretical framework.

Procacci P. Procacci P. Phys Chem Chem Phys. 2016 Jun 1;18(22):14991-5004. doi: 10.1039/c5cp05519a. Phys Chem Chem Phys. 2016. PMID: 27193067

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