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Simulating transport properties through bacterial channels.
Ceccarelli M. Ceccarelli M. Front Biosci (Landmark Ed). 2009 Jan 1;14:3222-38. doi: 10.2741/3446. Front Biosci (Landmark Ed). 2009. PMID: 19273268 Review.
The microscopic switching mechanism of a [2]catenane.
Ceccarelli M, Mercuri F, Passerone D, Parrinello M. Ceccarelli M, et al. J Phys Chem B. 2005 Sep 15;109(36):17094-9. doi: 10.1021/jp051609v. J Phys Chem B. 2005. PMID: 16853180
CO escape from myoglobin with metadynamics simulations.
Ceccarelli M, Anedda R, Casu M, Ruggerone P. Ceccarelli M, et al. Proteins. 2008 May 15;71(3):1231-6. doi: 10.1002/prot.21817. Proteins. 2008. PMID: 18041761
Physical insights into permeation of and resistance to antibiotics in bacteria.
Ceccarelli M, Ruggerone P. Ceccarelli M, et al. Curr Drug Targets. 2008 Sep;9(9):779-88. doi: 10.2174/138945008785747770. Curr Drug Targets. 2008. PMID: 18781923 Review.
Heme proteins: the role of solvent in the dynamics of gates and portals.
Scorciapino MA, Robertazzi A, Casu M, Ruggerone P, Ceccarelli M. Scorciapino MA, et al. J Am Chem Soc. 2010 Apr 14;132(14):5156-63. doi: 10.1021/ja909822d. J Am Chem Soc. 2010. PMID: 20095556
Bridging timescales and length scales: from macroscopic flux to the molecular mechanism of antibiotic diffusion through porins.
Hajjar E, Mahendran KR, Kumar A, Bessonov A, Petrescu M, Weingart H, Ruggerone P, Winterhalter M, Ceccarelli M. Hajjar E, et al. Biophys J. 2010 Feb 17;98(4):569-75. doi: 10.1016/j.bpj.2009.10.045. Biophys J. 2010. PMID: 20159153 Free PMC article.
Toward screening for antibiotics with enhanced permeation properties through bacterial porins.
Hajjar E, Bessonov A, Molitor A, Kumar A, Mahendran KR, Winterhalter M, Pag├Ęs JM, Ruggerone P, Ceccarelli M. Hajjar E, et al. Biochemistry. 2010 Aug 17;49(32):6928-35. doi: 10.1021/bi100845x. Biochemistry. 2010. PMID: 20604536
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