Richtung Kapillaren Wettbewerber quantum mechanics of molecular structures Geruch Zahlung Ausschluss
Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations Support a Concerted Reaction Mechanism for the Zika Virus NS2B/NS3 Serine Protease with Its Substrate | The Journal of Physical Chemistry B
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Methods of Molecular Quantum Mechanics: An Introduction to Electronic Molecular Structure | Wiley
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Machine learning for chemical discovery | Nature Communications
Biomolecules | Free Full-Text | Multiscale Molecular Modeling in G Protein-Coupled Receptor (GPCR)-Ligand Studies
Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks | Journal of Chemical Theory and Computation
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The Impact of Electron Correlation on Describing QM/MM Interactions in the Attendant Molecular Dynamics Simulations of CO in Myoglobin | Scientific Reports
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Informing geometric deep learning with electronic interactions to accelerate quantum chemistry | PNAS