Electronic: Multiscale Modeling Methods for Biomolecules

The main objective of this project is to develop novel hybrid quantum mechanics/molecular mechanics (QM/MM) methods for computation of various spectroscopic properties of the biomolecules.

Methods designed within this project will be implemented in DALTON quantum chemistry program (www.daltonprogram.org) and made available to community of quantum chemist with next official release of DALTON code. The first phase of this project has been recently completed, and hybrid QM/MM approaches for evaluation of electronic g-tensors [1] and hyperfine coupling constants has been implemented in development version of DALTON program. The applicability of these methods to complex system has been demonstrated in our recent study of encapsulation effects on magnetic properties of nitroxide spin-label in aqueous solution [3]. In second phase of this project we plan to implement block localized hybrid QM/MM approach with multiple QM regions, which will allow to study more complex phenomena in biomolecules, which are not accessible by currently existing QM/MM methods.


[1] Z. Rinkevicius, N. A. Murugan, J. Kongsted, K. Aidas, A. H. Steindal, and H. Ågren, “Density Functional Theory/Molecular Mechanics Approach for Electronic g-Tensors of Solvated Molecules”, J. Phys. Chem. B, 2011, 115 (15), pp. 4350–4358, DOI: 10.1021/jp1108653
[2] Z. Rinkevicius, N. A. Murugan, J. Kongsted, B. Frecuş, A. H. Steindal, and H. Ågren, “Density Functional Restricted–Unrestricted/Molecular Mechanics Theory for Hyperfine Coupling Constants of Molecules in Solution”, J. Chem. Theory Comput., 2011, 7 (10), pp. 3261–3271, DOI: 10.1021/ct2003572
[3] Z. Rinkevicius, B. Frecuş, N. A. Murugan, O. Vahtras, J. Kongsted, and H. Ågren, “Encapsulation Influence on EPR Parameters of Spin-Labels: 2,2,6,6-Tetramethyl-4-methoxypiperidine-1-oxyl in Cucurbit[8]uril”, J. Chem. Theory Comput., 2012, 8 (1), pp. 257–263, DOI: 10.1021/ct200816z


Bogdan Frecus