Titlebook: Quantum Mechanics in Drug Discovery; Alexander Heifetz Book 2020 Springer Science+Business Media, LLC, part of Springer Nature 2020 QM app

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Analyzing GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method,ard to detect. Integration of GPCR crystallography or homology modelling with FMO reveals atomistic details of the individual contributions of each residue and water molecule toward ligand binding, including an analysis of their chemical nature. Such information is essential for an efficient structu

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Binding Free Energy Calculation Using Quantum Mechanics Aimed for Drug Lead Optimization,lds, such as electronic polarization, metal coordination, and covalent binding; moreover, quantum mechanical approaches are systematically improvable. By treating all elements and interactions on equal footing, and avoiding the need of system-dependent parameterizations, they provide a greater degre

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Molecular Docking Using Quantum Mechanical-Based Methods,ular systems has gained substantial attention in the last decade. A quantum mechanical description of the interactions involved in molecular association of biomolecules may lead to better accuracy compared to molecular mechanics, since there are many physical phenomena that cannot be correctly descr

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Design and SAR Analysis of Covalent Inhibitors Driven by Hybrid QM/MM Simulations,ceptor (EGFR). In this context, QM/MM simulations gave valuable information in terms of geometry (i.e., of transition states and metastable intermediates) and reaction energetics that allowed to correctly predict inhibitor binding orientation and substituent effect on enzyme inhibition. What is more

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