Karl James Jalkanen

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Produções bibliográficas

• da Providência, J. ; Jalkanen, K.J. ; Bohr, H. G. . On Superconductivity of Matter at High Density and the Effects of Inducing Nuclear Chirality in Molecular Structures. Current Physical Chemistry , v. 3, p. 77-82, 2013.

• Uceda Otero, E.P. ; Eliel, G.S.N. ; Fonseca, E.J.S. ; Hickmann, J.M. ; Rodarte, R. ; Barreto, E. ; Jalkanen, K.J. . Study of Cancer Cell Lines with Fourier Transform Infrared (FTIR)/ Vibrational Absorption (VA) Spectroscopy. Current Physical Chemistry , v. 3, p. 36-43, 2013.

• Rahim, A. ; Peters, G.H. ; Jalkanen, K.J. ; Westh, P. . Effects of Mannose, Fructose, and Fucose on the Structure, Stability, and Hydration of Lysozyme in Aqueous Solution. Current Physical Chemistry , v. 3, p. 113-125, 2013.

• Jalkanen, Karl J. ; Jensen, Gerard M. . EDITORIAL (Hot Topic: Quantum Nanobiology and Biophysical Chemistry). Current Physical Chemistry , v. 3, p. 2-3, 2013.

• Jalkanen, Karl J. ; Jensen, Gerard M. . Editorial (Hot Topic: Quantum Nanobiology and Biophysical Chemistry, Part II). Current Physical Chemistry , v. 3, p. 127-127, 2013.

• Jalkanen, K.J. ; Olsen, K. ; Knapp-Mohammady, M. ; Bohr, J. . First-principles structures for the close-packed and the 7/2 motif of collagen. Europhysics Letters (Print) , v. 100, p. 28003, 2012.

• García-Flores, A. F. ; Raniero, L. ; Canevari, R. A. ; JALKANEN, K. J. ; Bitar, R. A. ; Martinho, H. S. ; MARTIN, A. A. . High-wavenumber FT-Raman spectroscopy for in vivo and ex vivo measurements of breast cancer. Theoretical Chemistry Accounts (Print) , v. 130, p. 1231-1238, 2011.

• Pomogaev, Vladimir ; Pomogaeva, Anna ; Avramov, Pavel ; Jalkanen, K. J. ; Kachin, Sergey ; Jalkanen, K.J. . Thermo-dynamical contours of electronic-vibrational spectra simulated using the statistical quantum mechanical methods. Theoretical Chemistry Accounts (Print) , v. 130, p. 609-632, 2011.

• Jalkanen, Karl James ; Aoki, Yuriko . A Festschrift in honor of Akira Imamura's 77th birthday, his recent retirement, and hs many contributions to theoretical chemistry. Theoretical Chemistry Accounts (Print) , v. 130, p. 571-574, 2011.

• Raniero, L. ; Canevari, R. A. ; Ramalho, L. N. Z. ; Ramalho, F. S. ; dos Santos, E. A. P. ; Bitar, R. A. ; JALKANEN, K. J. ; Martinho, H. S. ; MARTIN, A. A. . In and ex vivo breast disease study by Raman spectroscopy. Theoretical Chemistry Accounts (Print) , v. 130, p. 1239-1247, 2011.

• Piva, J.A.A.C. ; Silva, J.L.R. ; Raniero, L. ; MARTIN, A. A. ; Bohr, H. G. ; Jalkanen, K.J. . Overview of the use of theory to understand infrared and Raman spectra and images of biomolecules: Colorectal cancer as an example. Theoretical Chemistry Accounts (Print) , v. 130, p. 1261-1273, 2011.

• Kukushkin, Alexander K. ; Jalkanen, Karl J. . Role of quantum chemical calculations in molecular biophysics with a historical perspective. Theoretical Chemistry Accounts , v. 125, p. 121-144, 2010.

• Jalkanen, Karl James ; Knapp-Mohammady, Michaela ; Hotz-Wagenblatt, Agnes ; Glatting, Karl-Heinz ; Retzmann, Anke ; Kieninger, Martina ; Herrmann, Frank ; Aoki, Yuriko . A Festschrift in honor of Sándor Suhai s 65th birthday. Theoretical Chemistry Accounts , v. 125, p. 101-105, 2010.

• Merten, Christian ; Jalkanen, Karl J. ; Weiss, Volker C. ; Hartwig, Andreas . Vibrational circular dichroism of 3-(trifluoroacetyl)-camphor and its interaction with chiral amines. Chirality (New York) , v. 22, p. 772-777, 2010.

• Jalkanen, K.J. ; Degtyarenko, I. M. ; Nieminen, R. M. ; Cao, X. ; Nafie, L. A. ; Zhu, F. ; Barron, L. D. . Role of hydration in determining the structure and vibrational spectra of L-alanine and N-acetyl L-alanine N?-methylamide in aqueous solution: a combined theoretical and experimental approach. Theoretical Chemistry Accounts , v. 119, p. 191-210, 2008.

• Deplazes, E. ; Bronswijk, W. ; Zhu, F. ; Barron, L. D. ; Ma, S. ; Nafie, L. A. ; Jalkanen, K.J. . A combined theoretical and experimental study of the structure and vibrational absorption, vibrational circular dichroism, Raman and Raman optical activity spectra of the L-histidine zwitterion. Theoretical Chemistry Accounts , v. 119, p. 155-176, 2008.

• Jalkanen, K.J. ; Gale, J. D. ; Jalkanen, G. J. ; McIntosh, D. F. ; El-Azhary, A. A. ; Jensen, G. M. . trans-1,2-Dicyano-cyclopropane and other cyano-cyclopropane derivatives. Theoretical Chemistry Accounts , v. 119, p. 211-229, 2008.

• Jalkanen, K.J. ; Gale, Julian D. ; Lassen, P. R. ; Hemmingsen, L. ; Rodarte, A. ; Degtyarenko, I. M. ; Nieminen, R. M. ; Br gger Christensen, S. ; Knapp-Mohammady, M. ; Suhai, S. . A configurational and conformational study of aframodial and its diasteriomers via experimental and theoretical VA and VCD spectroscopies. Theoretical Chemistry Accounts , v. 119, p. 177-190, 2008.

• Ramnarayan, K. ; Bohr, H. G. ; Jalkanen, K.J. . Classification of protein fold classes by knot theory and prediction of folds by neural networks: A combined theoretical and experimental approach. Theoretical Chemistry Accounts , v. 119, p. 265-274, 2008.

• Fristrup, Peter ; Lassen, Peter Rygaard ; Tanner, David ; Jalkanen, K.J. . Direct determination of absolute configuration: a vibrational circular dichroism study on dimethyl-substituted phenyloxiranes synthesized by Shi epoxidation. Theoretical Chemistry Accounts , v. 119, p. 133-142, 2008.

• Jensen, Gerard M. ; Jalkanen, Karl J. . Introduction: a Festschrift in honor of Philip J. Stephens 65th birthday. Theoretical Chemistry Accounts , v. 119, p. 1-3, 2008.

• Degtyarenko, Ivan ; Jalkanen, K.J. ; Gurtovenko, Andrey A. ; Nieminen, R. M. . The aqueous and crystalline forms of L-alanine zwitterion. Journal of Computational and Theoretical Nanoscience , v. 5, p. 277-285, 2008.

• Degtyarenko, I. M. ; Jalkanen, K.J. ; Gurtovenko, A.A. ; Nieminen, R. M. . L-alanine in a droplet of water: A density-functional molecular dynamics study. Journal of Physical Chemistry. B , v. 111, p. 211-229, 2007.

• Jalkanen, K.J. ; Jürgensen, V.W. ; Claussen, A. ; Rahim, A. ; Jensen, G. M. ; Wade, R. C. ; Nardi, F. ; Jung, C. ; Degtyarenko, I. M. ; Nieminen, R. M. ; Herrmann, F. ; Knapp-Mohammady, M. ; Niehaus, T. A. ; Frimand, K. ; Suhai, S. . Use of vibrational spectroscopy to study protein and DNA structure, hydration, and binding of biomolecules: A combined theoretical and experimental approach. International Journal of Quantum Chemistry , v. 106, p. 1160-1198, 2006.

• Jürgensen, V.W. ; Jalkanen, K. . The VA, VCD, Raman and ROA spectra of tri-L-serine in aqueous solution. Physical Biology (Online) , v. 3, p. S63-S79, 2006.

• Fristrup, Peter ; Lassen, Peter R. ; Johannessen, Christian ; Tanner, David ; Norrby, Per-Ola ; Jalkanen, K.J. ; Hemmingsen, Lars . Direct Determination of Absolute Configuration of Methyl-Substituted Phenyloxiranes: Combined Experimental and Theoretical Approach. The Journal of Physical Chemistry. A , v. 110, p. 9123-9129, 2006.

• Jalkanen, K.J. ; Jürgensen, V.W. ; Degtyarenko, I. M. . Linear Response Properties Required to Simulate Vibrational Spectra of Biomolecules in Various Media: (R)-Phenyloxirane (A Comparative Theoretical and Spectroscopic Vibrational Study). Advances in Quantum Chemistry , v. 50, p. 91-124, 2005.

• Bohr, H. ; Jalkanen, K.J. ; Malik, F. Bary . Electronic Pathways in Photoactivated Repair of UV Mutated DNA. Modern Physics Letters B , v. 19, p. 473-487, 2005.

• Jalkanen, K.J. ; Elstner, M. ; Suhai, S. . Amino acids and small peptides as building blocks for proteins: comparative theoretical and spectroscopic studies. Journal of Molecular Structure. Theochem (Print) , v. 675, p. 61-77, 2004.

• Abdali, S. ; Jalkanen, K.J. ; Cao, X. ; Nafie, L. A. ; Bohr, H. . Conformational determination of [Leu]enkephalin based on theoretical and experimental VA and VCD spectral analyses. PCCP. Physical Chemistry Chemical Physics , v. 6, p. 2434, 2004.

• Abdali, S. ; Niehaus, T. A. ; JALKANEN, K. J. ; Cao, X. ; Nafie, L. A. ; Frauenheim, Th. ; Suhai, S. ; Bohr, H. . Vibrational absorption spectra, DFT and SCC-DFTB conformational study and analysis of [Leu]enkephalin. PCCP. Physical Chemistry Chemical Physics , v. 5, p. 1295-1300, 2003.

• Jalkanen, K.J. ; Nieminen, R. M. ; Knapp-Mohammady, M. ; Suhai, S. . Vibrational analysis of various isotopomers of L-Alanyl-L-Alanine in aqueous solution: Vibrational absorption, vibrational circular dichroism, Raman, and Raman optical activity spectra. International Journal of Quantum Chemistry , v. 92, p. 239-259, 2003.

• Jalkanen, K.J. . Energetics, structures, vibrational frequencies, vibrational absorption, vibrational circular dichroism and Raman intensities of Leu-enkephalin. Journal of Physics. Condensed Matter , v. 15, p. S1823-S1851, 2003.

• Abdali, S ; Jalkanen, K.J. ; Bohr, H. ; Suhai, S. ; Nieminen, R. M. . The VA and VCD spectra of various isotopomers of ?-alanine in aqueous solution. Chemical Physics (Print) , v. 282, p. 219-235, 2002.

• Frimand, K ; Jalkanen, Karl J. . SCC-TB, DFT/B3LYP, MP2, AM1, PM3 and RHF study of ethylene oxide and propylene oxide structures, VA and VCD spectra. Chemical Physics (Print) , v. 279, p. 161-178, 2002.

• Jalkanen, K.J. ; Nieminen, R. M. ; Frimand, K. ; Bohr, J. ; Bohr, H. ; Wade, R. C. ; Tajkhorshid, E. ; Suhai, S. . A comparison of aqueous solvent models used in the calculation of the Raman and ROA spectra of ?-alanine. Chemical Physics (Print) , v. 265, p. 125-151, 2001.

• Bunte, S.W. ; Jensen,G.M. ; McNesby, K.L. ; Goodin, D.B. ; Chaballwski, C.F. ; Nieminen, R. M. ; Suhai, S. ; Jalkanen, K.J. . Theoretical determination of the vibrational absorption and Raman spectra of 3-methylindole and 3-methylindole radicals. Chemical Physics (Print) , v. 265, p. 13-25, 2001.

• Bohr, H. G. ; R gen, P. ; Jalkanen, K.J. . Applications of neural network prediction of conformational states for small peptides from spectra and of fold classes. Computers & Chemistry , v. 26, p. 65-77, 2001.

• Elstner, M ; Jalkanen, K.J. ; Knapp-Mohammady, M. ; Frauenheim, Th. ; Suhai, S. . Energetics and structure of glycine and alanine based model peptides: Approximate SCC-DFTB, AM1 and PM3 methods in comparison with DFT, HF and MP2 calculations. Chemical Physics (Print) , v. 263, p. 203-219, 2001.

• Bohr, H. G. ; Frimand, K. ; Jalkanen, K.J. ; Nieminen, R. M. ; Suhai, S. . Neural-network analysis of the vibrational spectra of N-acetyl L-alanyl N^{?}-methyl amide conformational states. Physical Review E. (Cessou em 2000. Cont. 1539-3755 Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics) , v. 64, p. 021905, 2001.

• Frimand, K ; Bohr, H. ; Jalkanen, K.J. ; Suhai, S. . Structures, vibrational absorption and vibrational circular dichroism spectra of ?-alanine in aqueous solution: a density functional theory and RHF study. Chemical Physics (Print) , v. 255, p. 165-194, 2000.

• Elstner, M ; Jalkanen, K.J. ; Knapp-Mohammady, M. ; Frauenheim, Th. ; Suhai, S. . DFT studies on helix formation in N-acetyl-(?-alanyl)n-N?-methylamide for n=1 20. Chemical Physics (Print) , v. 256, p. 15-27, 2000.

• Han, Wen-Ge ; Elstner, Marcus ; Jalkanen, Karl J. ; Frauenheim, Thomas ; Suhai, Sándor . Hybrid SCC-DFTB/molecular mechanical studies of H-bonded systems and ofN-acetyl-(L-Ala)nN?-methylamide helices in water solution. International Journal of Quantum Chemistry , v. 78, p. 459-479, 2000.

• Jalkanen, K.J. ; Nieminen, R. M. ; Bohr, J. . Simulations and analysis of the Raman scattering and differential Raman scattering/Raman optical activity (ROA) spectra of amino acids, peptides and proteins in aqueous solution. Vestnik Moskovskogo Universiteta. Khimiya , v. 41, p. 4-7, 2000.

• Knapp-Mohammady, M ; Jalkanen, K.J. ; Nardi, F. ; Wade, R. C. ; Suhai, S. . L-Alanyl-L-alanine in the zwitterionic state: structures determined in the presence of explicit water molecules and with continuum models using density functional theory. Chemical Physics (Print) , v. 240, p. 63-77, 1999.

• Torkelson, Jeffrey R. ; Antwi-Nsiah, Frederick H. ; McDonald, Robert ; Cowie, Martin ; Pruis, Justin G. ; Jalkanen, Karl J. ; DeKock, Roger L. . Metal?Metal Cooperativity Effects in Promoting C?H Bond Cleavage of a Methyl Group by an Adjacent Metal Center. Journal of the American Chemical Society (Print) , v. 121, p. 3666-3683, 1999.

• Bohr, H. G. ; Jalkanen, K.J. ; Elstner, M. ; Frimand, K. ; Suhai, S. . A comparative study of MP2, B3LYP, RHF and SCC-DFTB force fields in predicting the vibrational spectra of N-acetyl-L-alanine-N'-methyl amide: VA and VCD spectra. Chemical Physics (Print) , v. 246, p. 13-36, 1999.

• Maple, J. R. ; Hwang, M.-J. ; JALKANEN, K. J. ; Stockfisch, T. P. ; Hagler, A. T. . Derivation of class II force fields: V. Quantum force field for amides, peptides, and related compounds. Journal of Computational Chemistry , v. 19, p. 430-458, 1998.

• Han, Wen-Ge ; Jalkanen, K.J. ; Elstner, Marcus ; Suhai, Sándor . Theoretical Study of Aqueous -Acetyl- -alanine `-Methylamide: Structures and Raman, VCD, and ROA Spectra. Journal of Physical Chemistry. B , v. 102, p. 2587-2602, 1998.

• Tajkhorshid, Emadeddin ; Jalkanen, K.J. ; Suhai, Sándor . Structure and Vibrational Spectra of the Zwitterion -Alanine in the Presence of Explicit Water Molecules: A Density Functional Analysis. Journal of Physical Chemistry. B , v. 102, p. 5899-5913, 1998.

• Hamilton,, Edward L. ; Pruis,, Justin G. ; DeKock,, Roger L. ; Jalkanen,, Karl J. . A COMPUTATIONAL STUDY OF M-M MULTIPLE BONDING IN Ph2MMPh2n-, WHERE = OR Al, AND n = 0, 1, OR 2. Main Group Metal Chemistry , v. 21, p. 219-224, 1998.

• Deng, Z. ; Polavarapu, P. L. ; Ford, S. J. ; Hecht, L. ; Barron, L. D. ; Ewig, C. S. ; Jalkanen, K. . Solution-Phase Conformations of -Acetyl- `-methyl- -alaninamide from Vibrational Raman Optical Activity. Journal of Physical Chemistry (1952) (Cessou em 1996. Cont. ISSN 1089-5639 The Journal of Physical Chemistry. A e ISSN 1520-6106 Journal of Physical C , v. 100, p. 2025-2034, 1996.

• Jalkanen, K.J. ; Suhai, S. . N-Acetyl-L-alanine N?-methylamide: a density functional analysis of the vibrational absorption and vibrational circular dichroism spectra. Chemical Physics (Print) , v. 208, p. 81-116, 1996.

• Stephens, P.J. ; Chabalowski, C.F. ; Devlin, F.J. ; Jalkanen, K.J. . Ab initio calculation of vibrational circular dichroism spectra using large basis set MP2 force fields. Chemical Physics Letters (Print) , v. 225, p. 247-257, 1994.

• Stephens, P. J. ; Jalkanen, K.J. ; Devlin, F. J. ; Chabalowski, C. F. . Ab initio calculation of vibrational circular dichroism spectra using accurate post-self-consistent-field force fields: trans-2,3-dideuteriooxirane. Journal of Physical Chemistry (1952) (Cessou em 1996. Cont. ISSN 1089-5639 The Journal of Physical Chemistry. A e ISSN 1520-6106 Journal of Physical C , v. 97, p. 6107-6110, 1993.

• Jalkanen, K.J. ; Stephens, P. J. . Ab initio calculation of force fields and vibrational spectra: 2-oxetanone. Journal of Physical Chemistry (1952) (Cessou em 1996. Cont. ISSN 1089-5639 The Journal of Physical Chemistry. A e ISSN 1520-6106 Journal of Physical C , v. 95, p. 5446-5454, 1991.

• Jalkanen, K.J. ; Kawiecki, R. W. ; Stephens, P. J. ; Amos, R. D. . Basis set and gauge dependence of ab initio calculations of vibrational rotational strengths. Journal of Physical Chemistry (1952) (Cessou em 1996. Cont. ISSN 1089-5639 The Journal of Physical Chemistry. A e ISSN 1520-6106 Journal of Physical C , v. 94, p. 7040-7055, 1990.

• Annamalai, A. ; Jalkanen, K.J. ; Narayanan, U. ; Tissot, M. C. ; Keiderling, T. A. ; Stephens, P. J. . Theoretical study of the vibrational circular dichroism of 1,3-dideuterioallene: comparison of methods. Journal of Physical Chemistry (1952) (Cessou em 1996. Cont. ISSN 1089-5639 The Journal of Physical Chemistry. A e ISSN 1520-6106 Journal of Physical C , v. 94, p. 194-199, 1990.

• Stephens, P. J. ; Jalkanen, K.J. ; Amos, R. D. ; Lazzeretti, P. ; Zanasi, R. . Ab initio calculations of atomic polar and axial tensors for hydrogen fluoride, water, ammonia, and methane. Journal of Physical Chemistry (1952) (Cessou em 1996. Cont. ISSN 1089-5639 The Journal of Physical Chemistry. A e ISSN 1520-6106 Journal of Physical C , v. 94, p. 1811-1830, 1990.

• Stephens, P. J. ; Jalkanen, K.J. ; Kawiecki, R. W. . Theory of vibrational rotational strengths: comparison of a priori theory and approximate models. Journal of the American Chemical Society (Print) , v. 112, p. 6518-6529, 1990.

• Jalkanen, K.J. ; Stephens, P. J. ; Lazzeretti, P. ; Zanasi, R. . Random phase approximation calculations of vibrational circular dichroism: trans-2,3-dideuteriooxirane. Journal of Physical Chemistry (1952) (Cessou em 1996. Cont. ISSN 1089-5639 The Journal of Physical Chemistry. A e ISSN 1520-6106 Journal of Physical C , v. 93, p. 6583-6584, 1989.

• Stephens, P.J. ; Jalkanen, K.J. ; Lazzeretti, P. ; Zanasi, R. . Calculation of paramagnetic susceptibilities using electronic atomic axial tensors (or nuclear shielding tensors) and the distributed origin gauge: Ethylene oxide. Chemical Physics Letters (Print) , v. 156, p. 509-519, 1989.

• Stephens, P. J. ; Jalkanen, K.J. . A new formalism for paramagnetic susceptibilities: CH3F. The Journal of Chemical Physics , v. 91, p. 1379-1381, 1989.

• Jalkanen, K.J. ; Stephens, P. J. ; Lazzeretti, P. ; Zanasi, R. . Nuclear shielding tensors, atomic polar and axial tensors, and vibrational dipole and rotational strengths of NHDT. The Journal of Chemical Physics , v. 90, p. 3204-3213, 1989.

• Amos, R. D. ; Jalkanen, K.J. ; Stephens, P. J. . Alternative formalism for the calculation of atomic polar tensors and atomic axial tensors. Journal of Physical Chemistry (1952) (Cessou em 1996. Cont. ISSN 1089-5639 The Journal of Physical Chemistry. A e ISSN 1520-6106 Journal of Physical C , v. 92, p. 5571-5575, 1988.

• Jalkanen, K.J. ; Stephens, P. J. ; Amos, R. D. ; Handy, N. C. . Gauge dependence of vibrational rotational strengths: ammonia (NHDT). Journal of Physical Chemistry (1952) (Cessou em 1996. Cont. ISSN 1089-5639 The Journal of Physical Chemistry. A e ISSN 1520-6106 Journal of Physical C , v. 92, p. 1781-1785, 1988.

• Jalkanen, K.J. ; Stephens, Philip J. ; Amos, R. D. ; Handy, N. C. . Theory of vibrational circular dichroism: trans-2,3-dideuteriooxirane. Journal of the American Chemical Society (Print) , v. 110, p. 2012-2013, 1988.

• Jalkanen, K. J. ; Stephens, Philip J. ; Amos, R. D. ; Handy, N. C. ; Jalkanen, K.J. . Theory of vibrational circular dichroism: trans-2,3-dideuteriooxirane [Erratum to document cited in CA108(17):149832d]. Journal of the American Chemical Society (Print) , v. 110, p. 5598-5598, 1988.

• Jalkanen, K.J. ; Stephens, P. J. ; Amos, R. D. ; Handy, N. C. . Basis set dependence of ab initio predictions of vibrational rotational strengths: NHDT. Chemical Physics Letters (Print) , v. 142, p. 153-158, 1987.

• Amos, R. D. ; Handy, N. C. ; Jalkanen, K.J. ; Stephens, P. J. . Efficient calculation of vibrational magnetic dipole transition moments and rotational strengths. Chemical Physics Letters (Print) , v. 133, p. 21-26, 1987.

• Jalkanen, K.J. ; Stephens, P. J. ; Amos, R. D. ; Handy, N. C. . Theory of vibrational circular dichroism: trans-1S,2S-dicyanocyclopropane. Journal of the American Chemical Society (Print) , v. 109, p. 7193-7194, 1987.

• Schlosser, D.W. ; Devlin, F. ; Jalkanen, K. ; Stephens, P.J. . Vibrational circular dichroism of matrix-isolated molecules. Chemical Physics Letters (Print) , v. 88, p. 286-291, 1982.

• Jalkanen, K.J. ; Suhai, S. ; Bohr, H. G. . Quantum Molecular Biological Methods using Density Functional Theory: Spectroscopic and Structural Correlations in Small Peptides, Amino Acids, Proteins and Nucleic Acids. In: Wiley. (Org.). Handbook of Molecular Biophysics : Methods and Applications. 1ed.: Weinheim, Germany, 2009, v. , p. 7-66.

• Bohr, H. G. ; Jalkanen, K.J. . Spectroscopic studies of small biomolecules in condensed phases. In: Nova Publishers. (Org.). Condensed Matter Theories. St. Louis, Missouri USA: John W. Clark and Robert M. Panoff and Haochen Li, 2006, v. 20, p. 375-391.

• Bohr, H. ; Jalkanen, K.J. . Density functional calculation of the electronic structures for peptide-ligand interactions. In: Nova Science Publishers. (Org.). Condensed Matter Theories. Commack, New York USA: J. da Providencia and F.B. Malik, 1998, v. 13, p. 95-112.

• Jalkanen, K.J. ; Bohr, H. G. ; Suhai, S. . Density Functional and Neural Network Analysis: Hydration Effects and Spectroscopic and Structural Correlations in Small Peptides and Amino Acids. In: Plenum Press. (Org.). Proceedings of the Internaltional Symposium on Theoretical and Computational Genome Research. Heidelberg, Germany: Sandor Suhai, 1997, v. , p. 255-277.

• Jalkanen, K. J. ; Suhai, S. ; Bohr, H. . Density Functional and Neural Network Analysis. In: German Cancer Research Center (DKFZ). (Org.). Theoretical and Computational Methods in Genome Research. 1ed.New York: Sandor Suhai, 1997, v. , p. 255-277.

• JALKANEN, K. J. . Vibrational and electronic spectroscopy of biomolecules in complex native and nonnative environments: a marriage between theory and experiment. 2013. (Apresentação de Trabalho/Seminário).

• Jalkanen, K.J. . Spectroscopy of biomolecules in complex environments: a marriage between theory and experiment. 2013. (Apresentação de Trabalho/Seminário).

• JALKANEN, K. J. . Infrared and Raman spectroscopy and imaging of biological molecules, fluids and tissues. 2012. (Apresentação de Trabalho/Seminário).

• Jalkanen, Karl J. ; Knapp-Mohammady, Michaela ; Olsen, K. ; BOHR, Jakob . A first principles investigation of the structures, energetics, vibrational absorption, vibrational circular dichroism, electronic absorption and electronic circular dichroism spectra for the close-packed and 7/2 structural motifs of collagen mimetics. 2012. (Apresentação de Trabalho/Seminário).

• Jalkanen, Karl J. . Progress in Computiational Modeling. 2011. (Apresentação de Trabalho/Seminário).

• Jalkanen, K.J. . Progress in computational modeling. 2011. (Apresentação de Trabalho/Seminário).

• Jalkanen, Karl J. . Progress inComputatonal Modeling. 2010. (Apresentação de Trabalho/Seminário).

• Jalkanen, K.J. . Conformational analysis of N-acetyl L-histidine N'-methylamide in aqueous solution via VA, VCD, Raman and ROA spectroscopy.. 2008. (Apresentação de Trabalho/Conferência ou palestra).

• Jalkanen, K.J. . Chiral vibrational spectroscopy (vibrational circular dichroism and Raman optical activity) and applications to molecular biophysics. 2008. (Apresentação de Trabalho/Seminário).

• Jalkanen, K.J. . Chiral vibrational and electronic spectra of biomolecules in complex media: What information can we extract from the spectra and changes in the spectra due to various perturbations?. 2008. (Apresentação de Trabalho/Seminário).

• Jalkanen, K.J. . Chiral vibrational spectroscopy of amino acids, peptides and ligand. 2008. (Apresentação de Trabalho/Comunicação).

• Jalkanen, K.J. ; Kneipp, Janina (Presented poster) . Chiral vibrational spectroscoopy of amino acids, peptides and ligands. 2008. (Apresentação de Trabalho/Comunicação).

• Jalkanen, K.J. . Role of hydration in determining the structures and vibrational spectra of L-alanine and N-acetyl L-alanine N -methylamide in aqueous solution.. 2007. (Apresentação de Trabalho/Conferência ou palestra).

• Jalkanen, K.J. . Vibrational circular dichroism (VCD) and Raman optical activity (ROA) of biomolecules: What information can we extract?. 2006. (Apresentação de Trabalho/Simpósio).

• Jalkanen, K.J. . Modeling study of the mechanism of the repair of DNA by the Photolyase proteins. 2005. (Apresentação de Trabalho/Comunicação).

• Jalkanen, K.J. ; Olsen, K. ; Knapp-Mohammady, Michaela ; BOHR, Jakob . First principles structures and circular dichroism spectra for the close-packed and the 7/2 motif of collagen. Ithaca: Cornell University Library, 2012 (Paper).

Projetos de pesquisa

• 2012 - Atual

  Modelling native and non-native (denatured and unfoled) collagen, Descrição: Working with Professor Risto M. Nieminen and Dr. Ivan M. Degtyarenko at Aalto University School of Science and Technology in Otaniemi/Espoo, Dr. Michaela Knapp-Mohammady at the German Cancer Research in Heidelberg, Professor Jakob Bohr and Dr. Kasper Olsen at the Technical University of Denmark in Kgs. Lyngby, Professor Airton A. Martin at the UniVaP, and Professor Herculano da Silva Martinho at the UFAVC on the modeling of native and denatured/non-native/unfolded states of collagen and collagen mimetics. Using a combination of semi-empirical wave function theory and Kohn Sham -density functional theory (KS-DFT) methods, we have investigated the stability of the close-packed (CP) and 7/2 structural motifs of collagen mimetics. To date we have investigated the trimer 3(PPG), 3(PPG)3, 3(PPG)4, 3(PPG)6 and 3(PPG)9 models and the single chain monomeric units: PPG, (PPG)3, (PPG)4, (PPG)6 and (PPG)9. After structural refinement we have simulated the electronic absorption (EA), the electronic circular dichroism (ECD), vibrational absorption (VA), vibrational circular dichroism (VCD), Raman scattering (RS) and Raman optical activity (ROA) spectra of both the trimer states and the single peptide monomeric units to check for both stabiliy, structural (conformational) changes, and to identify the characteristics spectral features which can be used to spectroscopically characterize the various native and nonnative states of collagen: conformations and states of aggregation. Changes in collagen as evidenced by changes in the bands assigned to collagen in the infrared and Raman spectra of both healthy and diseased tissues. To fully utilize this information obtained by statistical and chemometric methodolodgy, will require one now to investigate these changes with both first principles ab initio wave function theory and Kohn-Sham and Thomas-Fermi density functional theory methodologies.. , Situação: Em andamento; Natureza: Pesquisa. , Integrantes: Karl James Jalkanen - Coordenador / Knapp-Mohammady, Michaela - Integrante / Degtyarenko, Ivan M. - Integrante / Nieminen, Risto M. - Integrante / Martin, A.A. - Integrante / Martinho, H. S. - Integrante / Kasper Olsen - Integrante / Jakob Bohr - Integrante., Financiador(es): Aalto University School of Science and Technology - Auxílio financeiro / German Cancer Research Center - Bolsa / Technical University of Denmark - Auxílio financeiro / Universidade do Vale do Paraíba - Cooperação / Universidade Federal do ABC - Cooperação., Número de produções C, T & A: 2

• 2010 - Atual

  Development of an optical system associated with the research of molecular markers for cancer diagnosis in real-time and minimally invasive, Situação: Em andamento; Natureza: Pesquisa. , Alunos envolvidos: Graduação: (1) / Mestrado acadêmico: (2) / Doutorado: (1) . , Integrantes: Karl James Jalkanen - Integrante / Airton Abrahão Martin - Coordenador / Patricia Karen de Oliveira - Integrante / Priscila Pereira Fávero - Integrante / Maira Gaspar Tosato - Integrante / Piva, Juliana A.A.C. - Integrante / Silva, João L.R. - Integrante / Otero, E.P.U. - Integrante., Financiador(es): Fundação de Amparo à Pesquisa do Estado de São Paulo - Auxílio financeiro / German Cancer Research Center - Bolsa / Universidade Federal de Alagoas - Cooperação / Technical University of Denmark - Cooperação., Número de produções C, T & A: 8

• 2008 - 2010

  Modeling TFC, Eu(TFC)3 and their interaction with chiral compounds, Descrição: In this project we are and have investigated the use of infrared, Raman, vibrational circular dichroism (VCD) and Raman optical activity (ROA) for use in determining the enantiomeric excess of chiral compounds and in addition, to understand the nature of the interaction between various compounds as they bind and/or complex with Eu(TFC)3.. , Situação: Concluído; Natureza: Pesquisa. , Alunos envolvidos: Doutorado: (1) . , Integrantes: Karl James Jalkanen - Coordenador / Niehaus, T. A. - Integrante / Frauenheim, Th. - Integrante / Merten, Christian - Integrante / Weiss, Volker C. - Integrante / Hartwig, Andreas - Integrante., Financiador(es): Deutsche Forschungsgemeinschaft - Auxílio financeiro / Deutscher Akademischer Austauschdienst - Outra / Deutsches Krebsforschungszentrum - Bolsa / Universität Bremen - Bolsa., Número de produções C, T & A: 3

• 2005 - 2008

  Spectroscopic modeling of biomolecules in aqueous soluiton, Descrição: In this work we have modeled the vibrational absorption (VA), vibrational circular dichroism (VCD), Raman scattering and Raman optical activity (ROA) spectra of L-alanine, L-histidine and N-acetyl L-alanine N'-methylamide in aqueous solution and compared to the experimental spectra. In addition, we have simulated the VA, VCD, Raman and ROA spectra of trans-1,2-dicyanocyclopropane and the VA and VCD spectra of aframodial.. , Situação: Concluído; Natureza: Pesquisa. , Alunos envolvidos: Graduação: (1) / Doutorado: (3) . , Integrantes: Karl James Jalkanen - Coordenador / Degtyarenko, I. M. - Integrante / Nieminen, R. M. - Integrante / Cao, X. - Integrante / Nafie, L. A. - Integrante / Zhu, F. - Integrante / Barron, L. D. - Integrante / Deplazes, E. - Integrante / Bronswijk, W. - Integrante / Ma, S. - Integrante / Gale, J. D. - Integrante / Jalkanen, G. J. - Integrante / McIntosh, D. F. - Integrante / El-Azhary, A. A. - Integrante / Lassen, P. R. - Integrante / Br gger Christensen, S. - Integrante / Gurtovenko, A.A. - Integrante / Fristrup, P. - Integrante / Tanner, D. - Integrante., Financiador(es): Curtin University of Technology - Auxílio financeiro / iVEC 'The hub of advanced computing in WA' - Outra / NCI National Facility - Outra., Número de produções C, T & A: 5

• 2001 - 2006

  Biospectroscopic modeling, Descrição: The goal of this work is to interpret the experimental vibrational absorption (VA), vibrational circular dichrosim (VCD), Raman scattering, and Raman optical activity (ROA) of biomolecules (amino acids), peptides and nucleic acids in their native and non native (denaturing) environments by using density functional theory (DFT) based modeliing.. , Situação: Concluído; Natureza: Pesquisa. , Alunos envolvidos: Graduação: (1) / Mestrado acadêmico: (2) / Doutorado: (4) . , Integrantes: Karl James Jalkanen - Coordenador / Degtyarenko, I. M. - Integrante / Nieminen, R. M. - Integrante / Deplazes, E. - Integrante / Knapp-Mohammady, M. - Integrante / Suhai, S. - Integrante / Claussen, A. - Integrante / Rahim, A. - Integrante / Wade, R. C. - Integrante / Jung, C. - Integrante / Herrmann, F. - Integrante / Frimand, K. - Integrante / Gale, J. D. - Integrante / Lassen, P. R. - Integrante / Hemmingsen, L. - Integrante / Jensen, G.M. - Integrante / Gurtovenko, A.A. - Integrante / Juergensen, V.W. - Integrante / Fristrup, P. - Integrante / Norrby, P.-O. - Integrante., Financiador(es): Danish National Research Foundation - Auxílio financeiro / Danish Technical University - Auxílio financeiro., Número de produções C, T & A: 10