Professor Roberto D. Lins

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Departamento de Química Fundamental

Universidade Federal de Pernambuco

Cidade Universitária, Recife, PE, Brazil

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Ph: +55-81-2126-8440

Fax: +55-81-2126-8442


[Curriculo Lattes]




Senior Research Scientist, Pacific Northwest National Laboratory, USA, 2005-2009

Postdoctoral Fellow, ETH Zürich and EFF Lausanne, Switzerland, 2000-2005

Visiting Assistant Professor, University of Houston, USA, 1999-2000

Ph.D. Chemistry, Universidade Federal de Pernambuco/UC, San Diego, 1999

B.Sc. Biological Sciences, Universidade Federal de Pernambuco, 1994



Computational Biochemistry

Laboratory of Theoretical and Computational Chemistry Laboratory



The main research lines in our group consist in the application of computational methods to characterize the structure and function of biomaterials addressing nanotoxicology, biogeochemistry and bioenergy issues. It also includes the development of classical parameter sets for molecular simulations, which are currently distributed with three of the most used computational chemistry packages worldwide. An overview of our research lines can be seen here.



Gomes DEB, Lins RD, Pascutti PG, Lei C, Soares TA (2010) The Role of nonbonded interactions in the conformational dynamics of organophosphorous hydrolase adsorbed onto functionalized sílica surfaces, Journal of Physical Chemistry B, 114: 531-540.

Ferreira RC, Lai K, Lins RD (2010) Prebiotic chemical kinetics imprint on positional codon usage, J. Braz. Chem. Soc., in press.

Boily J-F and Lins RD (2009) Electrostatic cooperativity of hydroxyl gropus at metal oxide surfaces, Journal of Physical Chemistry C, 113: 16568-16570.

Oliveira OV, Freitas LCG, Straatsma TP, and Lins RD (2009) Interaction between the CBM of Cel9A from Thermobifida fusca and cellulose fibers, J. Mol. Recognit., 22: 38-45.

Franca EF, Lins RD, Freitas LCG, and Straatsma TP (2008) Characterization of the molecular structure and chitin and chitosan molecules in aqueous solution, J. Chem. Theor. Comput., 4: 2141-2149.

Lower BH, Lins RD, Oestreicher Z, Straatsma TP, Hochella Jr. MF, Shi L, and Lower SK (2008) In vitro evolution of a peptide with a hematite binding peptide motif that may constitute a natural metal-oxide binding archetype, Environm. Sci. & Technol., 42: 3821-3827.

Gomes DEB, Lins RD, Pascutti PG, Straatsma TP, and Soares, TA (2008) Molecular Models to Emulate Confinement Effects on the Internal Dynamics of Organophosphorous Hydrolase, Lecture Notes in Bioinformatics, 5167: 68-78.

Lins RD, Vorpagel ER, Guglielmi M, and Straatsma TP. (2008) Characterization of Uranyl Uptake by the Rough Lipopolysaccharide Membrane of Pseudomonas aeruginosa, Biomacromolecules, 9: 29-35.

Soares TA, Straatsma TP, and Lins RD (2008) Influence of the B-band O-antigen chain in the Structure and Electrostatics of the Lipopolysaccharide Membrane of Pseudomonas aeruginosa, J. Braz. Chem. Soc., 19: 312-320 (invited contribution in honor to the 80th birthday of Prof. R. C. Ferreira).

Trzesniak, D, Lins RD, and van Gunsteren WF. (2006) A Protein under Pressure: Molecular Dynamics Simulation of the Arc Repressor, Proteins: Structure, Function and Bioinformatics, 65: 136-144.

Lins RD, and Röthlisberger U. (2006) Influence of Long-range Electrostatic Treatments on the Folding of the N-terminal H4 Histone Tail Peptide, J. Chem. Theory Comput., 2: 246-250.

von Lilienfeld OA, Lins RD, and Röthlisberger U. (2005) General Rational Compound Design from Grand-Canonical Emsemble Density Functional Theory, Phys. Lett. Rev., 95: 153002.  (Featured the cover of Physical Review Letters volume 95 (15), 2005, issue of October 7; Republished in the Virtual Journal of Biological Physics Research, volume 10 (8),  a journal from the American Institute of Physics and the American Physical Society.)

Lins RD, and Hünenberger PH. (2005) Engineering of a New GROMOS Force Field for Hexopyranoses, J. Comp. Chem., 26: 1400-1412.

Lins RD, Pereira CS, and Hunenberger PH. (2004) Protein-Trehalose Interactions in Aqueous Solution. Proteins, 55: 177-186.


Academic and Research Institutions: Ohio State University (USA, 2009), University of Washington (USA, 2008), Center for Theoretical Biological Physics, University of California, San Diego (USA, 2006), IBM-Zurich (Switzerland, 2005), EPFL (Switzerland, 2003), ETH-Zürich (Switzerland, 2000), Vrieje Universiteit-Amsterdam (The Netherlands, 2001), Institut Europeen de Chimie et de Biologie-Bordeaux (France, 2001), Pacific Northwest National Laboratory (USA, 2000, 2005), Department of Chemistry and Biochemistry, University of California, San Diego (USA, 1997, 1998), University of Houston (USA, 1998, 1999), The Salk Institute (USA, 1997, 1998), Federal University of São Carlos (Brazil, 2002), Federal University of Pernambuco (Brazil, 2001).

Scientific Meetings: Society of Toxicology (USA, 2009), Geosciences Day-DOE, PNNL (USA, 2008), Computational Biophysics with Chemical Accuracy (Antigua, 2008), American Chemical Society Meeting, NORM07, (USA, 2007), NWChem Meeting on Science-Driven Petascale Computing, PNNL (USA, 2007), III School on Molecular Modeling of Biological Systems (Brazil, 2006), WATOC’05 (South Africa, 2005), XIII Brazilian Symposium of Theoretical Chemistry (Brazil, 2005), Methods and Advances in NMR and Computational Chemistry (Slovenia, 2003), Biomos (Germany, 2001, 2002), EMBO Symposium on Structural Biology, EMBL (Germany, 1998), International Biophysical Society Meeting (Brazil, 2002), Brazilian Pharmacy Society Meeting (Brazil, 2002).


Universidade Federal de Pernambuco