Titlebook: Biomolecular Simulations; Methods and Protocol Massimiliano Bonomi,Carlo Camilloni Book 2019 Springer Science+Business Media, LLC, part of

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Book 2019sical molecular dynamics (MD) simulations at atomistic, coarse-grained, and quantum/ab-initio levels. The chapters in this book are divided into four parts: Part One looks at recent techniques used in the development of physic-chemical models of proteins, small molecules, nucleic acids, and lipids;

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Reservation

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Débora B. Maehler,Beatrice Rammstedtthe different analysis algorithms to estimate binding affinity and residence times. We conclude with a survey of published applications that provides explicit examples of successful simulations for several targets.

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Atomistic Force Fields for Proteinsrs for a given application. In this chapter, I try to give an overview of the historical motivation for the different force fields available, suggestions for how to determine the most appropriate model and what to do if the results are in conflict with experimental evidence.

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Quantum Chemical and QM/MM Models in Biochemistryodologies to model quantum mechanical effects in biomolecules. The chapter also provides some practical guides for building quantum biochemical models using the quinone reduction catalysis in respiratory complex I and a model reaction in solution as examples.

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