A. Grottesi

发表

Molecular dynamics study of a hyperthermophilic and a mesophilic rubredoxin

A. Colosimo, M. Ceruso, A. di Nola, 2002, Proteins.

Voltage-sensor conformation shapes the intra-membrane drug binding site that determines gambierol affinity in Kv channels

J. Tytgat, A. Grottesi, I. Kopljar, 2016, Neuropharmacology.

Insight into the mechanism of inactivation and pH sensitivity in potassium channels from molecular dynamics simulations.

M. Sutcliffe, M. Sansom, A. Grottesi, 2008, Biochemistry.

Filter flexibility and distortion in a bacterial inward rectifier K+ channel: simulation studies of KirBac1.1.

M. Sansom, C. Domene, A. Grottesi, 2004, Biophysical journal.

Effect of DNA on the conformational dynamics of the endonucleases I‐DmoI as provided by molecular dynamics simulations

M. D’Abramo, R. Molina, A. Grottesi, 2016, Biopolymers.

Episodic ataxia type 1 mutations affect fast inactivation of K+ channels by a reduction in either subunit surface expression or affinity for inactivation domain.

A. Grottesi, M. D’Adamo, M. Pessia, 2011, American journal of physiology. Cell physiology.

Channels by a Reduction in Either Subunit Surface Expression or

A. Grottesi, M. Pessia, A. Biscarini, 2011 .

Zn(2+) ions selectively induce antimicrobial salivary peptide histatin-5 to fuse negatively charged vesicles. Identification and characterization of a zinc-binding motif present in the functional domain.

A. Grottesi, M. Paci, S. Melino, 1999, Biochemistry.

Gain-of-function defects of astrocytic Kir4.1 channels in children with autism spectrum disorders and epilepsy

F. Santorelli, A. Grottesi, F. Sicca, 2016, Scientific Reports.

Role of the membrane anchor in the regulation of Lck activity

L. Schermelleh, M. D’Abramo, E. Milanetti, 2022, The Journal of biological chemistry.

Computational Study of Helicase from SARS-CoV-2 in RNA-Free and Engaged Form

F. Musiani, A. Grottesi, Balasubramanian Chandramouli, 2022, International journal of molecular sciences.

Temporary secondary structures in tau, an intrinsically disordered protein

A. Tenenbaum, A. Bianconi, G. Ciasca, 2012 .

Genetically induced dysfunctions of Kir2.1 channels: implications for short QT3 syndrome and autism–epilepsy phenotype

Renzo Guerrini, Carlo Napolitano, Federico Sicca, 2014, Human molecular genetics.

Structural and dynamic analysis of G558R mutation in chicken TSHR gene shows altered signal transduction and corroborates its role as a domestication gene.

G. Chillemi, A. Grottesi, A. Valentini, 2019, Animal genetics.

Conformational switch of a flexible loop in human laminin receptor determines laminin-1 interaction

A. Lavecchia, A. Grottesi, C. Di Giovanni, 2012, European Biophysics Journal.

Altered Local Interactions and Long-Range Communications in UK Variant (B.1.1.7) Spike Glycoprotein

G. Chillemi, A. Grottesi, S. Borocci, 2021, International journal of molecular sciences.

Autism with Seizures and Intellectual Disability: Possible Causative Role of Gain-of-function of the Inwardly-Rectifying K+ Channel Kir4.1

F. Santorelli, R. Guerrini, A. Grottesi, 2011, Neurobiology of Disease.

Revisiting the “satisfaction of spatial restraints” approach of MODELLER for protein homology modeling

Gabriele Ausiello, Alessandro Grottesi, Marco Pietrosanto, 2019, bioRxiv.

Molecular dynamics recipes for genome research

Angelo L. Vescovi, Giovanni Chillemi, Caterina Fusilli, 2018, Briefings Bioinform..

Diverse driving forces underlie the invariant occurrence of the T42A, E139D, I282V and T468M SHP2 amino acid substitutions causing Noonan and LEOPARD syndromes.

L. Castagnoli, G. Cesareni, M. Tinti, 2008, Human molecular genetics.

Modeling conformational transitions in kinases by molecular dynamics simulations: achievements, difficulties, and open challenges

Giovanni Chillemi, Marco D'Abramo, Neva Besker, 2014, Front. Genet..

Novel phenotype associated with a mutation in the KCNA1(Kv1.1) gene

G. Di Giovanni, A. Grottesi, S. Tucker, 2015, Front. Physiol..

Cysteine 180 Is a Redox Sensor Modulating the Activity of Human Pyridoxal 5'-Phosphate Histidine Decarboxylase.

A. Paiardini, A. Grottesi, M. Bertoldi, 2018, Biochemistry.

Voltage-gated ion channels

Mark S.P. Sansom, M. Sansom, A. Grottesi, 2005, Current Biology.

A Calsequestrin-1 Mutation Associated with a Skeletal Muscle Disease Alters Sarcoplasmic Ca2+ Release

A. Grottesi, M. Mora, L. Macchioni, 2016, PloS one.

Potassium Channels: Complete and Undistorted

M. Sansom, A. Grottesi, Z. Sands, 2005, Current Biology.

Structural investigation of nucleophosmin interaction with the tumor suppressor Fbw7γ

L. Vitagliano, L. Federici, A. Paiardini, 2017, Oncogenesis.

Phosphorylation, Mg-ADP, and Inhibitors Differentially Shape the Conformational Dynamics of the A-Loop of Aurora-A

A. Paiardini, A. Grottesi, G. Guarguaglini, 2021, Biomolecules.

Lethal digenic mutations in the K+ channels Kir4.1 (KCNJ10) and SLACK (KCNT1) associated with severe-disabling seizures and neurodevelopmental delay.

A. Grottesi, L. Macchioni, M. D’Adamo, 2017, Journal of neurophysiology.

Thermal compaction of the intrinsically disordered protein tau: entropic, structural, and hydrophobic factors.

A. Tenenbaum, G. Ciasca, A. Grottesi, 2017, Physical chemistry chemical physics : PCCP.

Ion channel gating: insights via molecular simulations

Philip C Biggin, Oliver Beckstein, Carmen Domene, 2003, FEBS letters.

Insights into PPARγ phosphorylation and its inhibition mechanism.

A. Heck, A. Paiardini, A. Grottesi, 2020, Journal of medicinal chemistry.

Parametrisation of the free energy of ATP binding to wild-type and mutant Kir6.2 potassium channels.

A. Grottesi, P. Tammaro, O. Moran, 2013, Biophysical chemistry.

Molecular Dynamics Simulation Approaches to K Channels

M. Sansom, S. Haider, A. Grottesi, 2007 .

The intrinsic flexibility of the Kv voltage sensor and its implications for channel gating.

M. Sansom, A. Grottesi, Z. Sands, 2006, Biophysical journal.

Computational Studies of SARS-CoV-2 3CLpro: Insights from MD Simulations

E. Lindahl, N. Bešker, F. Frigerio, 2020, International journal of molecular sciences.

The conformation of peptide thymosin α1 in solution and in a membrane-like environment by circular dichroism and NMR spectroscopy. a possible model for its interaction with the lymphocyte membrane

A. Palamara, G. Rotilio, A. Grottesi, 1998, Peptides.

A Kv channel with an altered activation gate sequence displays both "fast" and "slow" activation kinetics.

M. Sansom, A. Grottesi, A. Labro, 2008, American journal of physiology. Cell physiology.

Solution conformation of the Pseudomonas syringae MSU 16H phytotoxic lipodepsipeptide Pseudomycin A determined by computer simulations using distance geometry and molecular dynamics from NMR data.

A. di Nola, G. Veglia, A. Grottesi, 1998, European journal of biochemistry.

From Prokaryotes to Eukaryotes: Molecular Modeling and Simulation Studies of Ion Channels

P. Biggin, M. Sansom, A. Grottesi, 2005 .

Kv Channel Gating Requires a Compatible S4-S5 Linker and Bottom Part of S6, Constrained by Non-interacting Residues

M. Sansom, A. Grottesi, A. Labro, 2008, The Journal of general physiology.

Molecular dynamics simulations with constrained roto-translational motions: Theoretical basis and statistical mechanical consistency

Andrea Amadei, Giovanni Chillemi, A. Amadei, 2000 .

Molecular simulations and lipid-protein interactions: potassium channels and other membrane proteins.

M. Sansom, P. Bond, S. Haider, 2005, Biochemical Society transactions.

Conformational response to ligand binding of TMPRSS2, a protease involved in SARS‐CoV‐2 infection: Insights through computational modeling

F. Musiani, F. Frigerio, A. Grottesi, 2023, Proteins.

Dynamic effects of mutations within two loops of cytochrome c551 from Pseudomonas aeruginosa

M. Ceruso, A. di Nola, A. Grottesi, 2002, Proteins.

A role of Lck annular lipids in the steady upkeep of active Lck in T cells

L. Schermelleh, M. D’Abramo, E. Milanetti, 2022, bioRxiv.

Conformational dynamics of the ligand-binding domain of inward rectifier K channels as revealed by molecular dynamics simulations: toward an understanding of Kir channel gating.

F. Ashcroft, M. Sansom, S. Haider, 2005, Biophysical journal.

Molecular dynamics Simulation approaches to K channels: conformational flexibility and physiological function

M. Sansom, C. Domene, S. Haider, 2005, IEEE Transactions on NanoBioscience.

Conformational dynamics of M2 helices in KirBac channels: helix flexibility in relation to gating via molecular dynamics simulations.

M. Sansom, C. Domene, A. Grottesi, 2005, Biochemistry.

Contributions of the central hydrophobic residue in the PXP motif of Voltage-Dependent K+ Channels to S6 flexibility and Gating Properties

A. Grottesi, S. Tucker, M. D’Adamo, 2009 .

Outer membrane proteins: comparing X-ray and NMR structures by MD simulations in lipid bilayers

Marc Baaden, Mark S. P. Sansom, Peter J. Bond, 2008, European Biophysics Journal.

Early events in protein aggregation: Molecular flexibility and hydrophobicity/charge interaction in amyloid peptides as studied by molecular dynamics simulations

A. Giuliani, J. Zbilut, A. Colosimo, 2004, Proteins.

Molecular dynamics simulations of a K+ channel blocker: Tc1 toxin from Tityus cambridgei

M. Sansom, A. Grottesi, 2003, FEBS letters.

A Calsequestrin-1Mutation Associated with a Skeletal Muscle Disease Alters Sarcoplasmic Ca Release

Adamo, A. Grottesi, M. Mora, 2016 .

Ion channel gates: comparative analysis of energy barriers

K. Tai, M. Sansom, S. Haider, 2009, European Biophysics Journal.

Contribution of the central hydrophobic residue in the PXP motif of voltage-dependent K+ channels to S6 flexibility and gating properties

A. Grottesi, R. Mannucci, S. Tucker, 2009, Channels.