Role of Conformational Entropy in the Activity and Regulation of the catalytic subunit of Protein Kinase A

by Veglia, Gianluigi, Cembran, Alessandro
Published 2013

Mechanical Unfolding of Spectrin Repeats Induces Water-Molecule Ordering

by Moe, Sarah J., Cembran, Alessandro
Published in Biophys J (2020)

Insight From Animals Resistant to Prion Diseases: Deciphering the Genotype – Morphotype – Phenotype Code for the Prion Protein

by Myers, Ryan, Cembran, Alessandro, Fernandez-Funez, Pedro
Published in Front Cell Neurosci (2020)

The retinal chromophore/chloride ion pair: Structure of the photoisomerization path and interplay of charge transfer and covalent states

by Cembran, Alessandro, Bernardi, Fernando, Olivucci, Massimo, Garavelli, Marco
Published 2005

Tilt and Azimuthal Angles of a Transmembrane Peptide: A Comparison between Molecular Dynamics Calculations and Solid-State NMR Data of Sarcolipin in Lipid Membranes

by Shi, Lei, Cembran, Alessandro, Gao, Jiali, Veglia, Gianluigi
Published 2009

Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces

by Cembran, Alessandro, Song, Lingchun, Mo, Yirong, Gao, Jiali
Published 2009

Aborted double bicycle-pedal isomerization with hydrogen bond breaking is the primary event of bacteriorhodopsin proton pumping

by Altoè, Piero, Cembran, Alessandro, Olivucci, Massimo, Garavelli, Marco
Published 2010

Internal Dynamics of a Coarse-Grained Protein Using Analytical Harmonic Representation

by Mazack, Michael J. M., Cembran, Alessandro, Gao, Jiali
Published 2010

Connecting Protein Conformational Dynamics with Catalytic Function as Illustrated in Dihydrofolate Reductase

by Fan, Yao, Cembran, Alessandro, Ma, Shuhua, Gao, Jiali
Published 2013

NMR Mapping of Protein Conformational Landscapes using Coordinated Behavior of Chemical Shifts upon Ligand Binding

by Cembran, Alessandro, Kim, Jonggul, Gao, Jiali, Veglia, Gianluigi
Published 2014

ALLOSTERY AND BINDING COOPERATIVITY OF THE CATALYTIC SUBUNIT OF PROTEIN KINASE A BY NMR SPECTROSCOPY AND MOLECULAR DYNAMICS SIMULATIONS

by MASTERSON, LARRY R., CEMBRAN, ALESSANDRO, SHI, LEI, VEGLIA, GIANLUIGI
Published 2012

The Third Dimension of a More O’Ferrall-Jencks Diagram for Hydrogen Atom Transfer in the Isoelectronic Hydrogen Exchange Reactions of (PhX)(2)H(•) with X = O, NH, and CH(2)

by Cembran, Alessandro, Provorse, Makenzie R., Wang, Changwei, Wu, Wei, Gao, Jiali
Published 2012

Concerted Hydrogen Atom and Electron Transfer Mechanism for Catalysis by Lysine-Specific Demethylase

by Yu, Tao, Higashi, Masahiro, Cembran, Alessandro, Gao, Jiali, Truhlar, Donald G.
Published in J Phys Chem B (2013)

Multilevel X-Pol: A Fragment-based Method with Mixed Quantum Mechanical Representations of Different Fragments

by Wang, Yingjie, Sosa, Carlos P., Cembran, Alessandro, Truhlar, Donald G., Gao, Jiali
Published 2012

A refinement protocol to determine structure, topology, and depth of insertion of membrane proteins using hybrid solution and solid-state NMR restraints

by Shi, Lei, Traaseth, Nathaniel J., Verardi, Raffaello, Cembran, Alessandro, Gao, Jiali, Veglia, Gianluigi
Published 2009

On the Interfragment Exchange in the X-Pol Method

by Cembran, Alessandro, Bao, Peng, Wang, Yingjie, Song, Lingchun, Truhlar, Donald G., Gao, Jiali
Published 2010

A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions

by Cembran, Alessandro, Payaka, Apirak, Lin, Yen-lin, Xie, Wangshen, Mo, Yirong, Song, Lingchun, Gao, Jiali
Published 2010

Conformational Equilibrium of N-Myristoylated cAMP-Dependent Protein Kinase A by Molecular Dynamics Simulations

by Cembran, Alessandro, Masterson, Larry R., McClendon, Christopher L., Taylor, Susan S., Gao, Jiali, Veglia, Gianluigi
Published 2012

On the Function of Pentameric Phospholamban: Ion Channel or Storage Form?

by Becucci, Lucia, Cembran, Alessandro, Karim, Christine B., Thomas, David D., Guidelli, Rolando, Gao, Jiali, Veglia, Gianluigi
Published 2009

Dysfunctional conformational dynamics of protein kinase A induced by a lethal mutant of phospholamban hinder phosphorylation

by Kim, Jonggul, Masterson, Larry R., Cembran, Alessandro, Verardi, Raffaello, Shi, Lei, Gao, Jiali, Taylor, Susan S., Veglia, Gianluigi
Published in Proc Natl Acad Sci U S A (2015)