Quantum mechanical/molecular mechanical (QM/MM) Car-Parrinello simulations in excited states
Graph Chatbot
Chat with Graph Search
Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.
DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.
The authors present a hybrid Car-Parrinello quantum mech./mol. mech. (QM/MM) approach that is capable of treating the dynamics of mol. systems in electronically excited states in complex environments. The potential energy surface in the excited state is de ...
We present a fully Hamiltonian and computationally efficient scheme to include the electrostatic effects due to the classical environment in a Car-Parrinello mixed quantum mechanics/mol. mechanics (QM/MM) method. The polarization due to the MM atoms close ...
The optical properties of mols. in complex environments were studied within hybrid time-dependent d. functional theory / mol. mechanics (TDDFT/MM) simulation studies. The potential energy surface in the excited state is described within time-dependent d. f ...
The authors present a QM/MM ab initio mol. dynamics study of the peptide hydrolysis reaction catalyzed by HIV-1 protease. The QM/MM calcns. are based on previous extensive classical MD simulations on the protein in complex with a model substrate. Gradient- ...
A review. The theor. modeling of chem. active transition metal (TM) centers is a notoriously difficult task. The metal-ligand interactions in these complexes are often highly directional and the concoction of suitable analytic interaction potentials can be ...
We present a highly scalable DFT-based QM/MM implementation developed within MiMiC, a recently introduced multiscale modeling framework that uses a loose-coupling strategy in conjunction with a multiple-program multiple-data (MPMD) approach. The computatio ...
A scheme is proposed for calcg. electrostatic potential (ESP) derived charges from mixed quantum mechanics/ mol. mechanics (QM/MM) mol. dynamics simulations. These charges are fitted to the electrostatic field due to the quantum charge d. evaluated on the ...
