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Karl James Jalkanen
Karl James Jalkanen
Gilead Sciences, Inc. (GSI), Technical Services Department
Verified email at nanotech.dtu.dk - Homepage
Title
Cited by
Cited by
Year
Theoretical Study of Aqueous N-Acetyl-l-alanine N‘-Methylamide:  Structures and Raman, VCD, and ROA Spectra
WG Han, KJ Jalkanen, M Elstner, S Suhai
The Journal of Physical Chemistry B 102 (14), 2587-2602, 1998
3201998
Structure and Vibrational Spectra of the Zwitterion l-Alanine in the Presence of Explicit Water Molecules:  A Density Functional Analysis
E Tajkhorshid, KJ Jalkanen, S Suhai
The Journal of Physical Chemistry B 102 (30), 5899-5913, 1998
2261998
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
M Elstner, KJ Jalkanen, M Knapp-Mohammady, T Frauenheim, S Suhai
Chemical Physics 263 (2-3), 203-219, 2001
1692001
Derivation of class II force fields: V. Quantum force field for amides, peptides, and related compounds
JR Maple, MJ Hwang, KJ Jalkanen, TP Stockfisch, AT Hagler
Journal of Computational Chemistry 19 (4), 430-458, 1998
1591998
N-Acetyl-L-alanine N'-methylamide: a density functional analysis of the vibrational absorption and vibrational circular dichroism spectra
KJ Jalkanen, S Suhai
Chemical Physics 208 (1), 81-116, 1996
1561996
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 …
KJ Jalkanen, IM Degtyarenko, RM Nieminen, X Cao, LA Nafie, F Zhu, ...
Theoretical Chemistry Accounts 119 (1), 191-210, 2008
1332008
DFT studies on helix formation in N-acetyl-(L-alanyl)n N'-methylamide for n= 1-20
M Elstner, KJ Jalkanen, M Knapp-Mohammady, T Frauenheim, S Suhai
Chemical Physics 256 (1), 15-27, 2000
1272000
Structures, vibrational absorption and vibrational circular dichroism spectra of L-alanine in aqueous solution: a density functional theory and RHF study
K Frimand, H Bohr, KJ Jalkanen, S Suhai
Chemical Physics 255 (2-3), 165-194, 2000
1072000
Amino acids and small peptides as building blocks for proteins: comparative theoretical and spectroscopic studies
KJ Jalkanen, M Elstner, S Suhai
Journal of Molecular Structure: THEOCHEM 675 (1-3), 61-77, 2004
1052004
A comparison of aqueous solvent models used in the calculation of the Raman and ROA spectra of L-alanine
KJ Jalkanen, RM Nieminen, K Frimand, J Bohr, H Bohr, RC Wade, ...
Chemical Physics 265 (2), 125-151, 2001
1032001
Efficient calculation of vibrational magnetic dipole transition moments and rotational strengths
RD Amos, NC Handy, KJ Jalkanen, PJ Stephens
Chemical Physics Letters 133 (1), 21-26, 1987
1021987
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
M Knapp-Mohammady, KJ Jalkanen, F Nardi, RC Wade, S Suhai
Chemical Physics 240 (1-2), 63-77, 1999
1001999
L-alanine in a droplet of water: a density-functional molecular dynamics study
IM Degtyarenko, KJ Jalkanen, AA Gurtovenko, RM Nieminen
The Journal of Physical Chemistry B 111 (16), 4227-4234, 2007
962007
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
HG Bohr, KJ Jalkanen, M Elstner, K Frimand, S Suhai
Chemical Physics 246 (1), 13-36, 1999
961999
Solution-Phase Conformations of N-Acetyl-N‘-methyl-l-alaninamide from Vibrational Raman Optical Activity
Z Deng, PL Polavarapu, SJ Ford, L Hecht, LD Barron, CS Ewig, ...
The Journal of Physical Chemistry 100 (6), 2025-2034, 1996
891996
Use of vibrational spectroscopy to study protein and DNA structure, hydration, and binding of biomolecules: A combined theoretical and experimental approach
KJ Jalkanen, VW Jürgensen, A Claussen, A Rahim, GM Jensen, ...
International Journal of Quantum Chemistry 106 (5), 1160-1198, 2006
882006
A combined theoretical and experimental study of the structure and vibrational absorption, vibrational circular dichroism, Raman and Raman optical activity spectra of the L …
E Deplazes, W Van Bronswijk, F Zhu, LD Barron, S Ma, LA Nafie, ...
Theoretical Chemistry Accounts 119 (1), 155-176, 2008
872008
Hybrid SCC‐DFTB/molecular mechanical studies of H‐bonded systems and of N‐acetyl‐(L‐Ala)n N′‐methylamide helices in water solution
WG Han, M Elstner, KJ Jalkanen, T Frauenheim, S Suhai
International Journal of Quantum Chemistry 78 (6), 459-479, 2000
872000
Ab initio calculations of atomic polar and axial tensors for hydrogen fluoride, water, ammonia, and methane
PJ Stephens, KJ Jalkanen, RD Amos, P Lazzeretti, R Zanasi
Journal of Physical Chemistry 94 (5), 1811-1830, 1990
791990
Vibrational analysis of various isotopomers of L‐Alanyl‐L‐Alanine in aqueous solution: Vibrational absorption, vibrational circular dichroism, Raman, and Raman optical activity …
KJ Jalkanen, RM Nieminen, M Knapp‐Mohammady, S Suhai
International Journal of Quantum Chemistry 92 (2), 239-259, 2003
702003
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