Leonardo Guidoni

Leonardo Guidoni

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Leonardo Guidoni

Publications by authors named "Leonardo Guidoni"

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Molecular dynamics of an asymmetric form of GabR, a bacterial transcriptional regulator.

Biophys Chem 2020 Jul 27;262:106380. Epub 2020 Apr 27.

Department of Biochemical Sciences "A. Rossi Fanelli", Sapienza University of Rome, 00185 Rome, Italy. Electronic address:

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http://dx.doi.org/10.1016/j.bpc.2020.106380DOI Listing
July 2020

Pivotal role of the redox-active tyrosine in driving the water splitting catalyzed by photosystem II.

Phys Chem Chem Phys 2019 Dec;22(1):273-285

Department of Biochemical Sciences "A. Rossi Fanelli", University of Rome "Sapienza", P.le Aldo Moro 5, 00185, Rome, Italy.

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http://dx.doi.org/10.1039/c9cp04605dDOI Listing
December 2019

Conformational transitions induced by γ-amino butyrate binding in GabR, a bacterial transcriptional regulator.

Sci Rep 2019 12 17;9(1):19319. Epub 2019 Dec 17.

Department of Biochemical Sciences "A Rossi Fanelli", Sapienza, University of Rome, 00185, Rome, Italy.

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http://dx.doi.org/10.1038/s41598-019-55581-1DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6917764PMC
December 2019

Molecular Vibrations of an Oxygen-Evolving Complex and Its Synthetic Mimic.

Chemistry 2019 Oct 17;25(58):13385-13395. Epub 2019 Sep 17.

Department of Physical and Chemical Science, University of L'Aquila, Via Vetoio Coppito, 67100, L'Aquila, Italy.

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http://dx.doi.org/10.1002/chem.201902621DOI Listing
October 2019

On the comparison between differential vibrational spectroscopy spectra and theoretical data in the carboxyl region of photosystem II.

Physiol Plant 2019 May;166(1):33-43

Department of Physical and Chemical Science, Università dell'Aquila, 67100, L'Aquila, Italy.

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http://dx.doi.org/10.1111/ppl.12949DOI Listing
May 2019

H/D Isotope Effects Reveal Factors Controlling Catalytic Activity in Co-Based Oxides for Water Oxidation.

J Am Chem Soc 2019 02 6;141(7):2938-2948. Epub 2019 Feb 6.

Department of Physics , Freie Universität Berlin , Arnimallee 14 , 14195 Berlin , Germany.

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http://pubs.acs.org/doi/10.1021/jacs.8b10002
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http://dx.doi.org/10.1021/jacs.8b10002DOI Listing
February 2019

Evolution from S to S States of the Oxygen-Evolving Complex in Photosystem II Monitored by Quantum Mechanics/Molecular Mechanics (QM/MM) Dynamics.

Chemistry 2018 Jul 13;24(42):10820-10828. Epub 2018 Jun 13.

Dipartimento di Scienze Fisiche e Chimiche, Universita degli studi dell'Aquila, Via Vetoio (Coppito), 67100, L'Aquila, Italy.

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http://dx.doi.org/10.1002/chem.201801709DOI Listing
July 2018

Complexation of halide ions to tyrosine: role of non-covalent interactions evidenced by IRMPD spectroscopy.

Phys Chem Chem Phys 2018 Feb;20(6):4429-4441

Dipartimento di Chimica e Tecnologie del Farmaco, Università di Roma "La Sapienza", P.le A. Moro 5, I-00185 Roma, Italy.

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http://dx.doi.org/10.1039/c7cp06657kDOI Listing
February 2018

Impact of molecular flexibility on the site energy shift of chlorophylls in Photosystem II.

Biophys Chem 2017 10 8;229:93-98. Epub 2017 Jul 8.

Dipartimento di Scienze Fisiche e Chimiche, Università degli Studi dell' Aquila, via Vetoio (Coppito), L'Aquila 67100, Italy. Electronic address:

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http://dx.doi.org/10.1016/j.bpc.2017.06.013DOI Listing
October 2017

Effects of Static Correlation between Spin Centers in Multicenter Transition Metal Complexes.

J Chem Theory Comput 2017 Oct 8;13(10):4675-4683. Epub 2017 Sep 8.

Dipartimento di Scienze Fisiche e Chimiche, Università degli studi dell'Aquila , Via Vetoio (Coppito), 67100 L'Aquila, Italy.

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http://pubs.acs.org/doi/10.1021/acs.jctc.7b00316
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http://dx.doi.org/10.1021/acs.jctc.7b00316DOI Listing
October 2017

Theoretical S ← S Absorption Energies of the Anionic Forms of Oxyluciferin by Variational Monte Carlo and Many-Body Green's Function Theory.

J Chem Theory Comput 2017 Sep 23;13(9):4357-4367. Epub 2017 Aug 23.

Dipartimento di Scienze Fisiche e Chimiche, Universitá degli Studi dell'Aquila , via Vetoio, 67100, L'Aquila, Italy.

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http://dx.doi.org/10.1021/acs.jctc.7b00505DOI Listing
September 2017

A Spotlight on the Compatibility between XFEL and Ab Initio Structures of the Oxygen Evolving Complex in Photosystem II.

Chemistry 2017 May 25;23(29):6969-6973. Epub 2017 Apr 25.

Dipartimento di Scienze Fisiche e Chimiche, Università degli studi dell'Aquila, Via Vetoio (Coppito), 67100, L'Aquila, Italy.

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http://dx.doi.org/10.1002/chem.201700722DOI Listing
May 2017

One-Electron Oxidation of Methionine-Containing Dipeptides of Reverse Sequence: Sulfur versus Sulfoxide Characterized by IRMPD Spectroscopy and Static and Dynamics DFT Simulations.

J Phys Chem B 2017 03 24;121(9):2083-2094. Epub 2017 Feb 24.

Laboratoire de Chimie Physique, Université Paris Sud, Bat. 349, CNRS UMR8000 , 15 rue Georges Clemenceau, Orsay Cedex 91405, France.

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http://dx.doi.org/10.1021/acs.jpcb.6b12638DOI Listing
March 2017

Role of Electron Correlation along the Water Splitting Reaction.

J Chem Theory Comput 2016 Dec 4;12(12):5803-5810. Epub 2016 Nov 4.

Dipartimento di Scienze Fisiche e Chimiche, Università degli studi dell'Aquila , Via Vetoio (Coppito), 67100 L'Aquila, Italy.

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http://dx.doi.org/10.1021/acs.jctc.6b00632DOI Listing
December 2016

Vibrational fingerprints of the Mn4CaO5 cluster in Photosystem II by mixed quantum-classical molecular dynamics.

Biochim Biophys Acta 2016 10 19;1857(10):1669-77. Epub 2016 Jul 19.

Dept. of Physical and Chemical Science, University of L'Aquila, via Vetoio Coppito, 67100 L'Aquila, Italy. Electronic address:

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http://dx.doi.org/10.1016/j.bbabio.2016.07.004DOI Listing
October 2016

Geometries of low spin states of multi-centre transition metal complexes through extended broken symmetry variational Monte Carlo.

J Chem Phys 2016 Sep;145(12):124107

Dipartimento di Scienze Fisiche e Chimiche, Università degli studi dell'Aquila, Via Vetoio 2, 67100 Coppito, L'Aquila, Italy.

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http://dx.doi.org/10.1063/1.4963015DOI Listing
September 2016

Contact Ion Pairs on a Protonated Azamacrocycle: the Role of the Anion Basicity.

J Am Soc Mass Spectrom 2016 Apr 7;27(4):615-21. Epub 2016 Jan 7.

Dipartimento di Chimica e Tecnologie del Farmaco, Università La Sapienza, Rome, Italy.

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http://dx.doi.org/10.1007/s13361-015-1327-3DOI Listing
April 2016

Mechanism of Water Delivery to the Active Site of Photosystem II along the S(2) to S(3) Transition.

J Phys Chem Lett 2016 Feb 26;7(3):592-6. Epub 2016 Jan 26.

Dipartimento di Scienze Fisiche e Chimiche, Università degli studi dell'Aquila , 67100 L'Aquila, Italy.

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http://dx.doi.org/10.1021/acs.jpclett.5b02851DOI Listing
February 2016

Dynamics of the Special Pair of Chlorophylls of Photosystem II.

J Am Chem Soc 2016 Jan 21;138(1):257-64. Epub 2015 Dec 21.

University of L'Aquila , 67100 L'Aquila, Italy.

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http://dx.doi.org/10.1021/jacs.5b10523DOI Listing
January 2016

Hidden Hydration Structure of Halide Ions: an Insight into the Importance of Lone Pairs.

J Phys Chem B 2015 Dec 9;119(51):15729-37. Epub 2015 Dec 9.

Dipartimento di Chimica, "La Sapienza" Università di Roma , P.le Aldo Moro 5, 00185 Rome, Italy.

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http://dx.doi.org/10.1021/acs.jpcb.5b10636DOI Listing
December 2015

Reorganization of substrate waters between the closed and open cubane conformers during the S2 to S3 transition in the oxygen evolving complex.

Biochemistry 2015 Oct 14;54(42):6439-42. Epub 2015 Oct 14.

Dipartimento di Scienze Fisiche e Chimiche, Università degli studi dell'Aquila , Via Vetoio 2, Coppito, 67100 L'Aquila, Italy.

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http://dx.doi.org/10.1021/acs.biochem.5b00782DOI Listing
October 2015

Characterization of the Sr(2+)- and Cd(2+)-Substituted Oxygen-Evolving Complex of Photosystem II by Quantum Mechanics/Molecular Mechanics Calculations.

Biochemistry 2015 Sep 18;54(38):5959-68. Epub 2015 Sep 18.

University of L'Aquila , 67100 L'Aquila, Italy.

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http://dx.doi.org/10.1021/acs.biochem.5b00797DOI Listing
September 2015

Atomistic Texture of Amorphous Manganese Oxides for Electrochemical Water Splitting Revealed by Ab Initio Calculations Combined with X-ray Spectroscopy.

J Am Chem Soc 2015 Aug 10;137(32):10254-67. Epub 2015 Aug 10.

¶Dipartimento di Scienze Fisiche e Chimiche, Università degli Studi de L'Aquila, Via Vetoio 2, Coppito, I-67100 L'Aquila, Italy.

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http://dx.doi.org/10.1021/jacs.5b05174DOI Listing
August 2015

Protonated Hexaazamacrocycles as Selective K(+) Receptors.

J Am Soc Mass Spectrom 2015 Jul 9;26(7):1186-90. Epub 2015 Apr 9.

Dipartimento di Chimica e Tecnologia del Farmaco, Università La Sapienza, Rome, Italy.

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http://link.springer.com/content/pdf/10.1007/s13361-015-1104
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http://link.springer.com/10.1007/s13361-015-1104-3
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http://dx.doi.org/10.1007/s13361-015-1104-3DOI Listing
July 2015

Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo.

J Chem Phys 2015 Apr;142(14):144111

SISSA-International School for Advanced Studies, Via Bonomea 26, 34136 Trieste, Italy.

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http://dx.doi.org/10.1063/1.4917171DOI Listing
April 2015

π-Conjugation in trans-1,3-butadiene: static and dynamical electronic correlations described through quantum Monte Carlo.

J Chem Theory Comput 2015 Feb 30;11(2):508-17. Epub 2015 Jan 30.

Dipartimento di Scienze Fisiche e Chimiche, Università degli studi dell'Aquila , , L'Aquila, Italy.

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http://dx.doi.org/10.1021/ct501157fDOI Listing
February 2015

Asymmetric environmental effects on the structure and vibrations of cis-[Pt(NH3)2Cl2] in condensed phases.

J Phys Chem B 2014 Oct 18;118(39):11487-95. Epub 2014 Sep 18.

Physics Department, Sapienza-Universita di Roma , P. le A. Moro 5, 00185, Rome, Italy.

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http://dx.doi.org/10.1021/jp500865vDOI Listing
October 2014

Vibrational signatures of S-nitrosoglutathione as gaseous, protonated species.

J Phys Chem B 2014 Oct 17;118(43):12371-82. Epub 2014 Oct 17.

Dipartimento di Fisica and §Dipartimento di Chimica e Tecnologie del Farmaco, Università di Roma "La Sapienza" , P. le A. Moro 5, Roma I-00185, Italy.

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http://dx.doi.org/10.1021/jp5072742DOI Listing
October 2014

Properties of reactive oxygen species by quantum Monte Carlo.

J Chem Phys 2014 Jul;141(1):014305

Dipartimento di Scienze Fisiche e Chimiche, Università degli studi de L'Aquila, Via Vetoio, 67100 Coppito, L'Aquila, Italy.

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http://dx.doi.org/10.1063/1.4885144DOI Listing
July 2014

Fermi resonance as a tool for probing peridinin environment.

J Phys Chem B 2014 Jun 21;118(22):5873-81. Epub 2014 May 21.

Institut de Biologie et de Technologie de Saclay, CEA, and UMR 8221, CNRS , Bat 532, CEA Saclay, 91191 Gif/Yvette, France.

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http://dx.doi.org/10.1021/jp501667tDOI Listing
June 2014

Pathway for Mn-cluster oxidation by tyrosine-Z in the S2 state of photosystem II.

Proc Natl Acad Sci U S A 2014 Jun 2;111(24):8723-8. Epub 2014 Jun 2.

Dipartimento di Fisica, Sapienza Università di Roma, 00185 Rome, Italy; andDipartimento di Scienze Fisiche e Chimiche, Università degli Studi dell' Aquila, 67100 L' Aquila, Italy

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http://dx.doi.org/10.1073/pnas.1401719111DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4066536PMC
June 2014

Static and Dynamical Correlation in Diradical Molecules by Quantum Monte Carlo Using the Jastrow Antisymmetrized Geminal Power Ansatz.

J Chem Theory Comput 2014 Mar 27;10(3):1048-61. Epub 2014 Feb 27.

Dipartimento di Scienze Fisiche e Chimiche, Università degli Studi dell'Aquila , Via Vetoio 2, 67010 L'Aquila, Italy.

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http://dx.doi.org/10.1021/ct401008sDOI Listing
March 2014

Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green's Function Theory Calculations on Peridinin.

J Chem Theory Comput 2014 Feb 14;10(2):501-6. Epub 2014 Jan 14.

Dipartimento di Scienze Fisiche e Chimiche, Università degli Studi dell'Aquila , via Vetoio, 67110 L'Aquila, Italy.

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http://dx.doi.org/10.1021/ct400943aDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4864508PMC
February 2014

Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities.

J Chem Phys 2014 Feb;140(5):054102

Dipartimento di Scienze Fisiche e Chimiche, Università degli studi dell'Aquila, Via Vetoio, Coppito, 67100 L'Aquila, Italy.

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http://dx.doi.org/10.1063/1.4863213DOI Listing
February 2014

The S2 state of the oxygen-evolving complex of photosystem II explored by QM/MM dynamics: spin surfaces and metastable states suggest a reaction path towards the S3 state.

Angew Chem Int Ed Engl 2013 Nov 25;52(45):11744-11749. Epub 2013 Sep 25.

Dipartimento di Fisica, Sapienza-Università di Roma, P.le Aldo Moro 5, 00185 Roma (Italy); Dipartimento di Scienze Fisiche e Chimiche, Università degli Studi dell'Aquila Via Vetoio 2, Coppito, L'Aquila (Italy),

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http://dx.doi.org/10.1002/anie.201306667DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3952239PMC
November 2013

Reaction pathways for oxygen evolution promoted by cobalt catalyst.

J Am Chem Soc 2013 Oct 3;135(41):15353-63. Epub 2013 Oct 3.

Istituto di Struttura della Materia del CNR , v. Salaria Km 29,300, C.P. 10 I-00015, Monterotondo Stazione (RM), Italy.

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http://dx.doi.org/10.1021/ja401797vDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3912752PMC
October 2013

Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule.

J Chem Theory Comput 2013 Oct;9(10):4332-4350

Dipartimento di Scienze Fisiche e Chimiche, Università degli studi de L'Aquila, Via Vetoio, 67100 Coppito, L'Aquila, Italy.

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http://dx.doi.org/10.1021/ct400382mDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3920371PMC
October 2013

Protein Field Effect on the Dark State of 11- Retinal in Rhodopsin by Quantum Monte Carlo/Molecular Mechanics.

J Chem Theory Comput 2013 Jan;9(1):8-12

Dipartimento di Scienze Fisiche e Chimiche, Università degli Studi dell'Aquila, via Vetoio, 67100, L'Aquila, Italy.

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http://pubs.acs.org/doi/10.1021/ct3007502
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http://dx.doi.org/10.1021/ct3007502DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3943175PMC
January 2013

Reaction pathways by quantum Monte Carlo: insight on the torsion barrier of 1,3-butadiene, and the conrotatory ring opening of cyclobutene.

J Chem Phys 2012 Dec;137(22):224309

Dipartimento di Matematica Pura ed Applicata, Università degli studi dell'Aquila, via Vetoio (Coppito 2), 67100 L'Aquila, Italy.

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http://dx.doi.org/10.1063/1.4769791DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3925821PMC
December 2012

Quantum Monte Carlo study of the Retinal Minimal Model C5H6NH2+.

J Comput Chem 2012 Nov 17;33(29):2332-9. Epub 2012 Jul 17.

Dipartimento di Scienze Fisiche e Chimiche, Universitá degli Studi dell'Aquila, via Vetoio (Coppito) 67100, L'Aquila, Italy.

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http://dx.doi.org/10.1002/jcc.23071DOI Listing
November 2012

Optimized Structure and Vibrational Properties by Error Affected Potential Energy Surfaces.

J Chem Theory Comput 2012 Nov;8(11):4204-4215

Dipartimento di Fisica, La Sapienza-Università di Roma, P.le Aldo Moro 2, 00185 Roma, Italy.

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http://dx.doi.org/10.1021/ct300576nDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3787481PMC
November 2012

Vibrational spectra of water solutions of azoles from QM/MM calculations: effects of solvation.

J Phys Chem A 2012 Oct 3;116(41):10160-71. Epub 2012 Oct 3.

Department of Physical and Chemical Sciences, University of L'Aquila, Via Vetoio, I-67100 L'Aquila, Italy.

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http://dx.doi.org/10.1021/jp3045059DOI Listing
October 2012

Structural and spectroscopic properties of water around small hydrophobic solutes.

J Phys Chem B 2012 Sep 18;116(38):11695-700. Epub 2012 Sep 18.

Dipartimento di Matematica Pura e Applicata, Università degli studi dell'Aquila, via Vetoio 1, 67010, L'Aquila, Italy.

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http://dx.doi.org/10.1021/jp303213mDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3789940PMC
September 2012

Molecular Electrical Properties from Quantum Monte Carlo Calculations: Application to Ethyne.

J Chem Theory Comput 2012 Jun 4;8(6):1952-62. Epub 2012 May 4.

Dipartimento di Scienze Fisiche e Chimiche, Universitá degli Studi dell'Aquila , via Vetoio (Coppito), 67100, L'Aquila, Italy.

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http://dx.doi.org/10.1021/ct300171qDOI Listing
June 2012

Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene.

J Chem Theory Comput 2012 Apr;8(4):1260-1269

Dipartimento di Chimica, Ingegneria Chimica e Materiali, Università degli studi dell'Aquila, Località Campo di Pile, 67100 L'Aquila, Italy.

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http://dx.doi.org/10.1021/ct200724qDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3952241PMC
April 2012

Bathochromic Shift in Green Fluorescent Protein: A Puzzle for QM/MM Approaches.

J Chem Theory Comput 2012 Jan 6;8(1):112-24. Epub 2011 Dec 6.

Dipartimento di Chimica, Universitá di Siena, Via A. De Gasperi 2, 53100 Siena, Italy.

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http://dx.doi.org/10.1021/ct200704kDOI Listing
January 2012

Environmental effects on vibrational properties of carotenoids: experiments and calculations on peridinin.

Phys Chem Chem Phys 2011 Dec 23;13(47):20954-64. Epub 2011 Sep 23.

Dipartimento di Fisica, Università di Roma LA SAPIENZA, Rome, Italy.

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http://dx.doi.org/10.1039/c1cp21985eDOI Listing
December 2011

Protonation states in a cobalt-oxide catalyst for water oxidation: fine comparison of ab initio molecular dynamics and X-ray absorption spectroscopy results.

Phys Chem Chem Phys 2011 Sep 1;13(34):15437-41. Epub 2011 Aug 1.

Istituto di Struttura della Materia (ISM) del Consiglio Nazionale delle Ricerche, Via Salaria Km 29.5, CP 10, 00016 Monterotondo Stazione, Italy.

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http://dx.doi.org/10.1039/c1cp21776cDOI Listing
September 2011

Hydration structure of the quaternary ammonium cations.

J Phys Chem B 2010 Nov 28;114(46):15018-28. Epub 2010 Oct 28.

Dipartimento di Scienze Biochimiche A. Rossi Fanelli, Università La Sapienza, Piazzale Aldo Moro 5, 00185 Roma, Italy.

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http://dx.doi.org/10.1021/jp106282wDOI Listing
November 2010

Hydration properties of the bromide aqua ion: the interplay of first principle and classical molecular dynamics, and X-ray absorption spectroscopy.

Inorg Chem 2010 May;49(9):4224-31

Dipartimento di Chimica, Università di Roma La Sapienza, P.le A. Moro 5, 00185 Roma, Italy.

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http://dx.doi.org/10.1021/ic9025574DOI Listing
May 2010

Coordination numbers of K(+) and Na(+) Ions inside the selectivity filter of the KcsA potassium channel: insights from first principles molecular dynamics.

Biophys J 2010 May;98(10):L47-9

Laboratory of Computational Chemistry and Biochemistry, Swiss Federal Institute of Technology, Ecole Polytechnique Fédérale de Lausanne, Lausanne, Switzerland.

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http://dx.doi.org/10.1016/j.bpj.2010.01.064DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2872213PMC
May 2010

Developing Improved Charge Sets for the Modeling of the KcsA K(+) Channel Using QM/MM Electrostatic Potentials.

J Chem Theory Comput 2009 Aug;5(8):2173-9

Federal Institute of Technology EPFL, Institute of Chemical Sciences and Engineering, CH-1015 Lausanne, Switzerland.

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http://dx.doi.org/10.1021/ct9001619DOI Listing
August 2009

Chemical and protein shifts in the spectrum of the photoactive yellow protein: a time-dependent density functional theory/molecular mechanics study.

Phys Chem Chem Phys 2009 Jun 5;11(22):4556-63. Epub 2009 May 5.

Physics Department, King's College London, Strand, London, UK WC2R 2LS.

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http://dx.doi.org/10.1039/b902615kDOI Listing
June 2009

Dissecting the Hydrogen Bond: A Quantum Monte Carlo Approach.

J Chem Theory Comput 2008 Sep;4(9):1428-34

CASPUR, Via dei Tizii 6B, 00185, Roma, Italy, International School for Advanced Studied (SISSA/ISAS), Via Beirut 4, 34014 Trieste, Italy, Dipartimento di Fisica, La Sapienza - Universita di Roma, P.le A. Moro 2, 00185 Roma, Italy, and NAST Centre - Nanoscience & Nanotechnology & Instrumentation, Università degli Studi di Roma Tor Vergata, Roma, Italy.

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http://dx.doi.org/10.1021/ct800121eDOI Listing
September 2008

Copper binding sites in the C-terminal domain of mouse prion protein: A hybrid (QM/MM) molecular dynamics study.

Proteins 2008 Feb;70(3):1084-98

Laboratory of Computational Chemistry and Biochemistry, Institute of Chemical Sciences and Engineering, EPFL, CH-1015 Lausanne, Switzerland.

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http://dx.doi.org/10.1002/prot.21604DOI Listing
February 2008

The protonation state of the Glu-71/Asp-80 residues in the KcsA potassium channel: a first-principles QM/MM molecular dynamics study.

Biophys J 2007 Oct 25;93(7):2315-24. Epub 2007 May 25.

Federal Institute of Technology EPFL, Institute of Chemical Sciences and Engineering, Lausanne, Switzerland.

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http://dx.doi.org/10.1529/biophysj.106.102509DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC1965436PMC
October 2007

Protonation of the chromophore in the photoactive yellow protein.

J Phys Chem B 2007 Apr 22;111(14):3765-73. Epub 2007 Mar 22.

Van 't Hoff Institute for Molecular Sciences, Universiteit van Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands.

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http://dx.doi.org/10.1021/jp067158bDOI Listing
April 2007

Polarization effects and charge transfer in the KcsA potassium channel.

Biophys Chem 2006 Dec 26;124(3):292-301. Epub 2006 Apr 26.

Ecole Polytechnique Fédérale de Lausanne EPFL, Institute of Chemical Sciences and Engineering, CH-1015 Lausanne, Switzerland.

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http://linkinghub.elsevier.com/retrieve/pii/S030146220600123
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http://dx.doi.org/10.1016/j.bpc.2006.04.008DOI Listing
December 2006

Solvent and protein effects on the structure and dynamics of the rhodopsin chromophore.

Chemphyschem 2005 Sep;6(9):1836-47

Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland.

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http://doi.wiley.com/10.1002/cphc.200500066
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http://dx.doi.org/10.1002/cphc.200500066DOI Listing
September 2005

Scanning Reactive Pathways with Orbital Biased Molecular Dynamics.

J Chem Theory Comput 2005 Jul;1(4):554-60

Ecole Polytechnique Fédérale de Lausanne (EPFL), Institute of Chemical Sciences and Engineering, Laboratory of Computational Chemistry and Biochemistry, BCH - LCBC, CH-1015 Lausanne, Switzerland.

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http://dx.doi.org/10.1021/ct050081vDOI Listing
July 2005

Experimental and theoretical study of intramolecular exchange in Ir2Rh2(CO)12 and Ir4(CO)11(micro-SO2).

Dalton Trans 2005 Jan 30(2):310-4. Epub 2004 Nov 30.

Institute of Chemical Sciences and Engineering, Swiss Federal Institute of Technology, Lausanne, BCH, CH-1015, Lausanne, Switzerland.

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http://xlink.rsc.org/?DOI=B415147J
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http://dx.doi.org/10.1039/b415147jDOI Listing
January 2005

A molecular spring for vision.

J Am Chem Soc 2004 Dec;126(47):15328-9

Institute of Chemical Sciences and Engineering, Swiss Federal Institute of Technology, Lausanne, Switzerland.

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http://dx.doi.org/10.1021/ja048265rDOI Listing
December 2004

Green oxidation catalysts: computational design of high-efficiency models of galactose oxidase.

Angew Chem Int Ed Engl 2004 Jun;43(25):3286-9

Institut de chimie moléculaire et biologique Ecole polytechnique fédérale de Lausanne-BCH-LCBC, 1015 Lausanne, Switzerland.

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http://dx.doi.org/10.1002/anie.200454081DOI Listing
June 2004

Tetraethylammonium binding to the outer mouth of the KcsA potassium channel: implications for ion permeation.

J Recept Signal Transduct Res 2002 Feb-Nov;22(1-4):315-31

INFM-Democritos Center for Molecular Simulations and International School for Advanced Studies (SISSA), Via Beirut 4, 1-34014 Trieste, Italy.

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http://dx.doi.org/10.1081/rrs-120014604DOI Listing
June 2003

Early steps of the intramolecular signal transduction in rhodopsin explored by molecular dynamics simulations.

Biochemistry 2002 Sep;41(35):10799-809

Laboratory of Inorganic Chemistry, Swiss Federal Institute of Technology, CH-8093 Zurich, Switzerland.

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http://dx.doi.org/10.1021/bi026011hDOI Listing
September 2002

Potassium permeation through the KcsA channel: a density functional study.

Biochim Biophys Acta 2002 Jun;1563(1-2):1-6

Istituto Nazionale per la Fisica della Materia (INFM), Italy and International School for Advanced Studies (SISSA), Via Beirut 4, 34014 Trieste, Italy.

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http://dx.doi.org/10.1016/s0005-2736(02)00349-8DOI Listing
June 2002