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ORCIDMarek Freindorf
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2020 – today
- 2024
[j5]Marek Freindorf
, Juliana J. Antonio, Elfi Kraka:
Iron-histidine bonding in bishistidyl hemoproteins-A local vibrational mode study. J. Comput. Chem. 45(9): 574-588 (2024)- 2022
- [j4]Marek Freindorf, Alexis Antoinette Ann Delgado, Elfi Kraka:
CO bonding in hexa- and pentacoordinate carboxy-neuroglobin: A quantum mechanics/molecular mechanics and local vibrational mode study. J. Comput. Chem. 43(25): 1725-1746 (2022) - 2020
- [j3]Niraj Verma, Yunwen Tao, Wenli Zou, Xia Chen, Xin Chen, Marek Freindorf, Elfi Kraka:
A Critical Evaluation of Vibrational Stark Effect (VSE) Probes with the Local Vibrational Mode Theory. Sensors 20(8): 2358 (2020)
2000 – 2009
- 2007
- [c2]Marek Freindorf, Matthew D. Jones, Yihan Shao, Jing Kong, Thomas R. Furlani:
Large-Scale QM/MM Calculations of Electronic Excitations in Yellow Protein: Toward Petascale Level of Protein Calculations. BIBE 2007: 614-619 - 2006
- [c1]Marek Freindorf, Yihan Shao, Jing Kong, Thomas R. Furlani:
Combined QM/MM Studies of Binding Effect of Cytochrome P450cam to Putidaredoxin. BIOCOMP 2006: 391-398 - 2005
- [j2]Marek Freindorf, Yihan Shao, Thomas R. Furlani, Jing Kong:
Lennard-Jones parameters for the combined QM/MM method using the B3LYP/6-31G*/AMBER potential. J. Comput. Chem. 26(12): 1270-1278 (2005)
1990 – 1999
- 1996
- [j1]Marek Freindorf, Jiali Gao:
Optimization of the Lennard-Jones parameters for a combined ab initio quantum mechanical and molecular mechanical potential using the 3-21G basis set. J. Comput. Chem. 17(4): 386-395 (1996)
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