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  • Alessandro Cembran, Fernando Bernardi, Marco Garavelli, Laura Gagliardi, Giorgio Orlandi
  • Chemistry, Medicine
  • Journal of the American Chemical Society
  • 2004 (First Publication: 1 March 2004)
  • In this paper, we identify the most efficient decay and isomerization route of the S(1), T(1), and S(0) states of azobenzene. By use of quantum chemical methods, we have searched for the transitionContinue Reading
  • Christopher C. Valley, Alessandro Cembran, +4 authors Jonathan N Sachs
  • Medicine, Biology
  • The Journal of biological chemistry
  • 2012 (First Publication: 12 October 2012)
  • Of the 20 amino acids, the precise function of methionine (Met) remains among the least well understood. To establish a determining characteristic of methionine that fundamentally differentiates itContinue Reading
  • Piero Altoe, Alessandro Cembran, Massimo Olivucci, Marco Garavelli
  • Chemistry, Medicine
  • Proceedings of the National Academy of Sciences
  • 2010 (First Publication: 3 November 2010)
  • Quantum mechanics/molecular mechanics calculations based on ab initio multiconfigurational second order perturbation theory are employed to construct a computer model of Bacteriorhodopsin thatContinue Reading
  • Larry R. Masterson, Alessandro Cembran, Lei Shi, Gianluigi Veglia
  • Chemistry, Medicine
  • Advances in protein chemistry and structural…
  • 2012
  • The catalytic subunit of cAMP-dependent protein kinase A (PKA-C) is an exquisite example of a single molecule allosteric enzyme, where classical and modern views of allosteric signaling merge. InContinue Reading
  • Marco Garavelli, Fernando Bernardi, +4 authors Massimo Olivucci
  • Chemistry, Medicine
  • Journal of the American Chemical Society
  • 2002 (First Publication: 1 November 2002)
  • We use ab initio CASSCF and CASPT2 computations to construct the composite multistate relaxation path relevant to cycloocta-1,3,5,7-tetraene singlet photochemistry. The results show that an efficientContinue Reading
  • Tao Yu, Masahiro Higashi, Alessandro Cembran, Jiali Gao, Donald G. Truhlar
  • Chemistry, Medicine
  • The journal of physical chemistry. B
  • 2013 (First Publication: 18 July 2013)
  • We calculate the free energy profile for the postulated hydride transfer reaction mechanism for the catalysis of lysine demethylation by lysine-specific demethylase LSD1. The potential energy surfaceContinue Reading
  • Laura Gagliardi, Giorgio Orlandi, Fernando Bernardi, Alessandro Cembran, Marco Garavelli
  • Chemistry
  • 2004 (First Publication: 1 March 2004)
  • Abstract.In the present paper we report the results of a multiconfigurational computational study on potential-energy curves of azobenzene along the NN twisting to clarify the role of this coordinateContinue Reading
  • Lei Shi, Nathaniel J. Traaseth, Raffaello Verardi, Alessandro Cembran, Jiali Gao, Gianluigi Veglia
  • Medicine, Chemistry
  • Journal of biomolecular NMR
  • 2009 (First Publication: 1 August 2009)
  • To fully describe the fold space and ultimately the biological function of membrane proteins, it is necessary to determine the specific interactions of the protein with the membrane. This property ofContinue Reading