Developing Improved Charge Sets for the Modeling of the KcsA K+ Channel Using QM/MM Electrostatic Potentials
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.
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 ...
A review of the enantioselective hydrosilylation of styrene catalyzed by Pd0 species generated in situ from dichloro{1-{(R)-1-[(S)2(diphenylphosphino kP)ferrocenyl]ethyl}-3-trimethylphenyl-5-1H-pyrazole-kN}palladium, 1, was studied in detail by ab initio m ...
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 ...
Excitons and trions in a CdTe modulation-doped quantum well are investigated by picosecond three-pulse four-wave mixing experiments as a function of temperature in the low-density regime. We show that trions are mobile for high enough temperatures. The dif ...
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 ...
