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B5 (N): Multi-resolution methods including quantum chemistry, force fields, and hybrid particle-field schemes

In this project, we propose to develop a new multi-resolution treatment that involves quantum chemistry, atomistic force fields, as well as a low-resolution description that uses a combination of an improved CG description including accurate long-range electrostatic effects with a mesoscale hybrid particle-field scheme. The planned implementation will exploit all possible levels of quantum chemistry (Hartree-Fock, density-functional, and coupled-cluster theory as well as multireference treatments), thus providing tools for the proper description of bond breaking. To further reduce computational costs, we will implement dynamical switching and set up quantum mechanically guided stochastic models for reaction probabilities.

Funding for this project has started in July 2018.

Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in an Aqueous Environment
Hima Bindu Kolli, Antonio de Nicola, Sigbjørn Løland Bore, Ken Schäfer, Gregor Diezemann, Jürgen Gauss, Toshihiro Kawakatsu, Zhong-Yuan Lu, You-Liang Zhu, Giuseppe Milano, Michele Cascella
Journal of Chemical Theory and Computation 14 (9), 4928-4937 (2018);

A fundamental catalytic difference between zinc and manganese dependent enzymes revealed in a bacterial isatin hydrolase
Theis Sommer, Kaare Bjerregaard-Andersen, Lalita Uribe, Michael Etzerodt, Gregor Diezemann, Jürgen Gauss, Michele Cascella, J. Preben Morth
Scientific Reports 8 (1), (2018);


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