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1

Use of vibrational spectroscopy to study protein and DNA structure, hydration, and binding of biomolecules: A combined theoretical and experimental approach

K. J. Jalkanen, V. Würtz Jürgensen, A. Claussen, A. Rahim, G. M. Jensen, R. C. Wade, F. Nardi, C. Jung, I. M. Degtyarenko, R. M. Nieminen, F. Herrmann, M. Knapp-Mohammady, T. A. Niehaus, K. Frimand, S

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 1.81 MB

english, 2006

2

Optineurin downregulation induces endoplasmic reticulum stress, chaperone-mediated autophagy, and apoptosis in pancreatic cancer cells

Ali, Doaa M., Ansari, Shariq S., Zepp, Michael, Knapp-Mohammady, Michaela, Berger, Martin R.

Journal:

Cell Death Discovery

Year:

2019

Language:

english

File:

PDF, 2.42 MB

english, 2019

3

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

Marcus Elstner, Karl J. Jalkanen, Michaela Knapp-Mohammady, Thomas Frauenheim, Sándor Suhai

Journal:

Chemical Physics

Year:

2001

Language:

english

File:

PDF, 170 KB

english, 2001

4

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, K.J Jalkanen, F Nardi, R.C Wade, S Suhai

Journal:

Chemical Physics

Year:

1999

Language:

english

File:

PDF, 592 KB

english, 1999

5

Fragmentation of doubly-protonated Pro-His-Xaa tripeptides: Formation ofb22+ions

Michaela Knapp-Mohammady, Alex B. Young, Béla Paizs, Alex G. Harrison

Journal:

Journal of the American Society for Mass Spectrometry

Year:

2009

Language:

english

File:

PDF, 1.32 MB

english, 2009

6

Ground-state properties of the retinal molecule: from quantum mechanical to classical mechanical computations of retinal proteins

Ana-Nicoleta Bondar, Michaela Knapp-Mohammady, Sándor Suhai, Stefan Fischer, Jeremy C. Smith

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2011

Language:

english

File:

PDF, 826 KB

english, 2011

7

Quantum-chemical study of the potential anti-cancer drug Ru–NAMI-A in complex with estrogen and the simulated VA and VCD spectra of estrogen, the Ru–NAMI-A drug, and possible/proposed estrogen–Ru–NAMI-A complexes

Michaela Knapp-Mohammady, Norman H. March

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2010

Language:

english

File:

PDF, 973 KB

english, 2010

8

BSSE-free description of intermolecular force constants in hydrogen fluoride and water dimers

A. Bende, M. Knapp-Mohammady, S. Suhai

Journal:

International Journal of Quantum Chemistry

Year:

2003

Language:

english

File:

PDF, 106 KB

english, 2003

9

A Festschrift in honor of Sándor Suhai’s 65th birthday

Karl James Jalkanen, Michaela Knapp-Mohammady, Agnes Hotz-Wagenblatt, Karl-Heinz Glatting, Anke Retzmann, Martina Kieninger, Frank Herrmann, Yuriko Aoki

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2010

Language:

english

File:

PDF, 265 KB

english, 2010

10

Studies on structure and conformational stability of free canonical 2′-deoxyribonucleosides: Approximate SCC-DFTB and LMP2 methods

P. Kolandaivel, Michaela Knapp-Mohammady, Sandor Suhai

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 127 KB

english, 2004

11

Exchange energy density and exchange potential via a hartree–fock plus mp2 study of the electron liquid in the ground-state conformer of glycine

March, Norman H., Knapp-Mohammady, Michaela, Alsenoy, Christian Van, Suhai, Sándor

Journal:

Physics and Chemistry of Liquids

Year:

2008

Language:

english

File:

PDF, 718 KB

english, 2008

12

Bond orders and energy components in polymers

I. Mayer, M. Knapp-Mohammady, S. Suhai

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 194 KB

english, 2004

13

Molecular versus tissue liquids: an atomic length?

March, Norman H., Knapp-Mohammady, Michaela

Journal:

Physics and Chemistry of Liquids

Year:

2011

Language:

english

File:

PDF, 81 KB

english, 2011

14

A configurational and conformational study of aframodial and its diasteriomers via experimental and theoretical VA and VCD spectroscopies

K. J. Jalkanen, Julian D. Gale, P. R. Lassen, L. Hemmingsen, A. Rodarte, I. M. Degtyarenko, R. M. Nieminen, S. Brøgger Christensen, M. Knapp-Mohammady, S. Suhai

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2008

Language:

english

File:

PDF, 1.91 MB

english, 2008

15

The inhomogeneous electron liquid in some bioinorganic assemblies studied by density functional methods

March, N.H., Knapp-Mohammady, M.

Journal:

Physics and Chemistry of Liquids

Year:

2011

Language:

english

File:

PDF, 702 KB

english, 2011

16

Can liquid supercooling and glassy-like structure be invoked to interpret collective cell behaviour in the human body?

Knapp-Mohammady, Michaela, March, Norman H.

Journal:

Physics and Chemistry of Liquids

Year:

2012

Language:

english

File:

PDF, 375 KB

english, 2012

17

Vibrational analysis of various isotopomers of L-Alanyl-L-Alanine in aqueous solution: Vibrational absorption, vibrational circular dichroism, Raman, and Raman optical activity spectra

K. J. Jalkanen, R. M. Nieminen, M. Knapp-Mohammady, S. Suhai

Journal:

International Journal of Quantum Chemistry

Year:

2003

Language:

english

File:

PDF, 235 KB

english, 2003

18

First-principles structures for the close-packed and the 7/2 motif of collagen

Jalkanen, Karl J., Olsen, Kasper, Knapp-Mohammady, Michaela, Bohr, Jakob

Journal:

EPL (Europhysics Letters)

Year:

2012

Language:

english

File:

PDF, 1.24 MB

english, 2012

19

The inhomogeneous electron liquid in the ligand oestradiol compared and contrasted with that in oestrone

March, Norman H., Knapp-Mohammady, Michaela

Journal:

Physics and Chemistry of Liquids

Year:

2012

Language:

english

File:

PDF, 471 KB

english, 2012

20

Effect of the his residue on the cyclization ofbions

Benjamin J. Bythell, Michaela Knapp-Mohammady, Béla Paizs, Alex G. Harrison

Journal:

Journal of the American Society for Mass Spectrometry

Year:

2010

Language:

english

File:

PDF, 1.68 MB

english, 2010

21

DFT studies on helix formation in N-acetyl-(L-alanyl)n-N′-methylamide for n=1–20

M. Elstner, K.J. Jalkanen, M. Knapp-Mohammady, Th. Frauenheim, S. Suhai

Journal:

Chemical Physics

Year:

2000

Language:

english

File:

PDF, 141 KB

english, 2000

22

International Symposium on Theoretical and Computational Genome Research

M. Knapp-Mohammady, S. Suhai

Journal:

Journal of Cancer Research and Clinical Oncology

Year:

1996

Language:

english

File:

PDF, 443 KB

english, 1996

23

Geometry and ground-state electronic structure of neutral ruthenium metal complexes of potential relevance to metal-based drugs for cancer control

M. Knapp-Mohammady, N.H. March, S. Suhai

Journal:

Physics Letters A

Year:

2008

Language:

english

File:

PDF, 348 KB

english, 2008

24

Revised CHARMM force field parameters for iron-containing cofactors of photosystem II

Adam, Suliman, Knapp-Mohammady, Michaela, Yi, Jun, Bondar, Ana-Nicoleta

Journal:

Journal of Computational Chemistry

Year:

2017

Language:

english

File:

PDF, 1.11 MB

english, 2017

25

Humidified Microcontact Printing of Proteins: Universal Patterning of Proteins on Both Low and High Energy Surfaces

Ricoult, Sébastien G., Sanati Nezhad, Amir, Knapp-Mohammady, Michaela, Kennedy, Timothy E., Juncker, David

Journal:

Year:

2014

Language:

english

File:

PDF, 4.97 MB

english, 2014

26

Aqueous microdroplet encapsulation of normal or cancerous single cells

March, N.H., Knapp-Mohammady, M.

Journal:

Physics and Chemistry of Liquids

Year:

2011

Language:

english

File:

PDF, 108 KB

english, 2011

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