Dr. Cristiano R. W. Guimaraes

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Pfizer, Inc.
CVMED Chemistry
Computational Chemistry
Principal Scientist
Professional Headshot of Cristiano R. W. Guimaraes

Mailing Address

Pfizer Global Research and Development
Groton, Connecticut
United States

Qualifications

Ph.D., Federal University of Rio de Janeiro, Theoretical/Organic Chemistry, 2001.
M.S., Federal University of Rio de Janeiro, Theoretical/Organic Chemistry, 1998.
B.S., Federal University of Rio de Janeiro, Chemical Enginnering, 1996.

Expertise and Research Interests

Development of Improved Semiempirical Methods
Development of QM/MM Methods
Free-Energy Perturbation Methods
Reactions in Solution
Enzyme Catalysis
Protein Simulations
Drug Design

Keywords

COS Keywords:

Chemical Sciences, Computational Biology, Drug Design, Enzyme Catalysis, Organic Chemistry, Structural Biology.

Additional Terms:

Computational Structural Biology, Organic Chemistry, Theoretical Chemistry.

Languages

(Reading, Writing, Speaking)

English: (Fluent, Fluent, Fluent)
Portuguese: (Fluent, Fluent, Fluent)
Spanish: (Functional, Functional, Functional)
French: (Basic, Basic, Basic)

Honors and Awards

2004-2007, O-1 visa, Aliens with extraordinary ability in the sciences, arts, education, business, or athletics, or extraordinary achievements in the motion picture and television field, Department of State, United States of America
2002-2002, Honorable Mention on the Fritz Feigel Award for the Best Ph.D. thesis of the Chemistry Institute of the Federal University of Rio de Janeiro, UFRJ
2000-2001, Best Ph.D. Student in Organic Chemistry of the Federal University of Rio de Janeiro, Research Support Foundation of the Rio de Janeiro State (FAPERJ), UFRJ
2000-2000, Best Poster Award from the Chemistry Section of the XXII Congress of Scientific Initiation of the Federal University of Rio de Janeiro (Co-advisor of the undergraduate student C. A. F. de Oliveira), UFRJ
1999-1999, Best Poster Award from the Medicinal Chemistry Section of the 22nd Annual Meeting of the Brazilian Chemical Society, Brazilian Chemical Society (SBQ), SBQ
1999-1999, Best Poster Award from the Theoretical Chemistry Section of the 22nd Annual Meeting of the Brazilian Chemical Society, SBQ

Previous Positions

2005-2007, Scientist, Amgen, Inc., Structural Biology
2003-2005, Associate Research Scientist, Yale University, Chemistry
2001-2003, Postdoctoral Research Associate, Yale University, Chemistry

Funding Received

  • Generalitat de Catalunya: Research Fellowship for Doctors Visiting Catalonia, Spain, (Declined), 2004 to 2005.
  • CNPq (Brazilian Science Foundation): Postdoctoral Fellowship - Yale University, , 2001 to 2002.
  • FAPERJ: Prestigious Ph.D. Fellowship (Bolsa Nota Dez) - UFRJ, , 2000 to 2001.
  • CNPq: Ph.D. Fellowship - UFRJ, , 1998 to 2000.
  • CNPq: M.S. Fellowship - UFRJ, , 1997 to 1998.

Publications

  • C. R. W. Guimaraes, M. Cardozo (2008) MM-GB/SA Rescoring of Docking Poses in Structure-Based Lead Optimization, Journal of Chemical Information and Computation, Submitted
  • C. A. F. Oliveira, C. R. W. Guimaraes, G. Barreiro, R. Bicca de Alencastro (2007) QM/MM Calculations Address the Dimer Requirement and the Role of Histidine 157 in the Catalytic Activity of the Human Cytomegalovirus Protease, Journal of the American Chemical Society, Submitted
  • G. Barreiro, C. R. W. Guimaraes, I. Tubert-Brohman, J. Tirado-Rives, W. L. Jorgensen (2007) Search for Non-nucleoside Inhibitors of HIV-1 Reverse Transcriptase using Chemical Similarity, Molecular Docking, and MM-GB/SA Scoring, Journal of Chemical Information and Modeling, 47, 2416-2428
  • G. Barreiro, J. T. Kim, C. R. W. Guimarães, C. M. Bailey, R. A. Domaoal, L. Wang, K. S. Anderson, W. L. Jorgensen (2007) From Docking False-Positive to Active Anti-HIV Agent, Journal of Medicinal Chemistry, 50, 5324-5329
  • C. A. F. Oliveira, C. R. W. Guimaraes, G. Barreiro, R. Bicca de Alencastro, Human Cytomegalovirus Protease: Why Is the Dimer Required for Catalytic Activity?, Journal of Chemical Theory and Computation, 3, 278-288, 2007
  • C. R. W. Guimaraes, D. L. Boger, W. L. Jorgensen (2005) Elucidation of Fatty Acid Amide Hydrolase Inhibition By Potent Alpha-Ketoheterocycle Derivatives From Monte Carlo Simulations, Journal of the American Chemical Society, 127 (49), 17377-17384
  • I. Tubert-Brohman, C. R. W. Guimaraes, W. L. Jorgensen (2005) Extension of the PDDG/PM3 Semiempirical Molecular Orbital Method to Sulfur, Silicon and Phosphorous, Journal of Chemical Theory and Computation, 1 (5), 817-823
  • C. R. W. Guimaraes, M. Udier-Blagovic, I. Tubert-Brohman, W. L. Jorgensen (2005) Effects of Arg90 Neutralization on the Enzyme-Catalyzed Rearrangement of Chorismate to Prephenate, Journal of Chemical Theory and Computation, 1 (4), 617-625
  • C. A. F. de Oliveira, C. R. W. Guimaraes, H. Mello, A. Echevarria, R. Bicca de Alencastro (2005) A Molecular Dynamics Study on Liquid 1-Octanol. Part 3. Evaluating Relative Octanol/Water Partition Coefficients of Thrombin Inhibitors Via Free-Energy Perturbations, International Journal of Quantum Chemistry, 102 (5), 542-553
  • D. L. Boger, H. Miyauchi, W. Du, C. Hardouin, R. A. Fecik, H. Cheng, I. Hwang, M. P. Hedrick, D. Leung, O. Acevedo, C. R. W. Guimaraes, W. L. Jorgensen, B. F. Cravatt (2005) Discovery of a Potent, Selective, and Efficacious Class of Reversible Alpha-Ketoheterocycle Inhibitors of Fatty Acid Amide Hydrolase Effective As Analgesics, Journal of Medicinal Chemistry, 48 (6), 1849-1856
  • C. R. W. Guimaraes, M. Udier-Blagovic, W. L. Jorgensen (2005) Macrophomate Synthase: QM/MM Simulations Address the Diels-Alder Versus Michael-Aldol Reaction Mechanism, Journal of the American Chemical Society, 127 (10), 3577-3588
  • C. R. W. Guimaraes, G. Barreiro, C. A. F. Oliveira, R. Bicca de Alencastro (2004) On the Application of Simple Explicit Water Models to the Simulations of Biomolecules, Brazilian Journal of Physics, 34 (1), 126-136
  • I. Tubert-Brohman, C. R. W. Guimaraes, M. P. Repasky, W. L. Jorgensen (2004) Extension of the PDDG/PM3 and PDDG/MNDO Semiempirical Molecular Orbital Methods to the Halogens, Journal of Computational Chemistry, 25 (1), 138-150
  • S. J. Garden, C. R. W. Guimaraes, M. B. Correa, C. A. F. Oliveira, A. C. Pinto, R. Bicca de Alencastro (2003) Synthetic and Theoretical Studies on the Reduction of Electron Withdrawing Group Conjugated Olefins Using the Hantzsch 1,4 Dihydropyridine Ester, Journal of Organic Chemistry, 68 (23), 8815-8822
  • C. A. F. Oliveira, C. R. W. Guimaraes, G. Barreiro, R. Bicca de Alencastro, Investigation of the Induced-Fit Mechanism and Catalytic Activity of the Human Cytomegalovirus Protease Homodimer via Molecular Dynamics Simulations, Proteins, 52(4), 483-491, 2003
  • C. R. W. Guimaraes, M. P. Repasky, J. Chandrasekhar, J. Tirado-Rives, W. L. Jorgensen (2003) Contributions of Conformational Compression and Preferential Transition State Stabilization to the Rate Enhancement by Chorismate Mutase, Journal of the American Chemical Society, 125 (23), 6892-6899
  • M. P. Repasky, C. R. W. Guimaraes, J. Chandrasekhar, J. Tirado-Rives, W. L. Jorgensen (2003) Investigation of Solvent Effects for the Claisen Rearrangement of Chorismate to Prephenate: Mechanistic Interpretation via Near Attack Conformations, Journal of the American Chemical Society, 125 (22), 6663-6672
  • G. Barreiro, C. R. W. Guimaraes, R. Bicca de Alencastro, Potential of Mean Force Calculations on an L-Type Calcium Channel Model, Protein Engineering, 16(3), 209-215, 2003
  • C. R. W. Guimaraes, R. Bicca de Alencastro (2002) Thrombin Inhibition by Novel Benzamidine Derivatives: A Free-Energy Perturbation Study, Journal of Medicinal Chemistry, 45 (23), 4995-5004
  • C. A. F. de Oliveira, C. R. W. Guimaraes, R. Bicca de Alencastro (2002) A Molecular Dynamics Study on Liquid 1-Octanol. Part 2. The Water-Saturated 1-Octanol Solution, International Journal of Quantum Chemistry, 90 (2), 786-791
  • R. Bicca de Alencastro, M.G. Albuquerque, O. A. Santos Filho, C. R. W. Guimarães, G. Barreiro, N. C. Romeiro, R. C. A. Martins, C. A. F. Oliveira (2002) Metodologias em Modelagem Molecular de Biomoléculas, A Arte de Vencer Desafios: Um Tributo a Claudio Costa Neto, Rio de Janeiro, M. A. Chaer do Nascimento, pp. 29-41 pages (bookchapter)
  • R. Bicca de Alencastro, M.G. Albuquerque, O. A. Santos Filho, C. R. W. Guimarães, G. Barreiro, N. C. Romeiro, R. C. A. Martins, C. A. F. Oliveira (2002) Metodologias em Modelagem Molecular de Biomoléculas, Escola Brasileira de Estrutura Eletrônica, São Paulo, H. F. Santos; P. Z. Coura; S. O. Dantas; P. M. V. B. Barone (Org.)., pp. 191-202 pages (bookchapter)
  • G. Barreiro, C. R. W. Guimaraes, R. Bicca de Alencastro, A Molecular Dynamics Study of an L-Type Calcium Channel Model, Protein Engineering, 15(2), 109-122, 2002
  • C. R. W. Guimaraes, R. Bicca de Alencastro (2002) Thermodynamic Analysis of Thrombin Inhibition by benzamidine and p-methylbenzamidine via Free-Energy Perturbations: Inspection of Intraperturbed-Group Contributions Using the Finite Difference Thermod, Journal of Physical Chemistry B, 106 (2), 466-476
  • C. R. W. Guimaraes, R. Bicca de Alencastro (2001) Evaluating the Relative Free Energy of Hydration of New Thrombin Inhibitor Candidates Using the Finite Difference Thermodynamic Integration (FDTI) Method, International Journal of Quantum Chemistry, 85 (6), 713-726
  • G. Barreiro, C. R. W. Guimaraes,, R. Bicca de Alencastro, E. J. Barreiro (2000) A New Nicotinic Acetylcholine Minireceptor Model: A Theoretical Thermodynamic Analysis of Simultaneous Cation-pi and Hydrogen Bond Interactions, Journal of Molecular Structure (THEOCHEM), 532 (1-3), 11-22
  • C. A. F. de Oliveira, C. R. W. Guimaraes, R. Bicca de Alencastro (2000) A Molecular Dynamics Study on Liquid 1-Octanol, International Journal of Quantum Chemistry, 80 (4-5), 999-1006
  • C. R. W. Guimaraes, J. D. da Motta Neto, R. Bicca de Alencastro, Phytochrome Structure 2. The Case of Chromopeptides, Atualidades de Físico-Química Orgânica, 11, 405-424, 1998
  • C. R. W. Guimaraes, J. D. da Motta Neto, R. Bicca de Alencastro (1998) Phytochrome Structure: A New Methodological Approach, International Journal of Quantum Chemistry, 70 (6), 1145-1157

Profile Details

Last Updated: 1/8/2008

COS Expertise ID #1066896
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