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

Resistance

玩笑

Coevolutionary Analysis of Protein Sequences for Molecular Modelingct prediction through two examples, focusing on the predictions of inter-residue contacts in a single protein domain and on the analysis of a multi-domain protein that undergoes functional, large-scale conformational transitions.

Anthology

1064-3745 ation advice from the expertsThis volume explores the recent advancements in biomolecular simulations of proteins, small molecules, and nucleic acids, with a primary focus on classical molecular dynamics (MD) simulations at atomistic, coarse-grained, and quantum/ab-initio levels. The chapters in thi

高调

Constituent

https://doi.org/10.1007/978-3-319-07419-1 learning how to model the structural ensemble of a small disordered peptide by combining state-of-the-art molecular mechanics force fields with nuclear magnetic resonance data, including chemical shifts, scalar couplings and residual dipolar couplings.

mediocrity

Metadynamics to Enhance Sampling in Biomolecular Simulationsduce the method and its recent variants related to biomolecular studies and then discuss frontier areas of the method. A large part of this chapter is devoted to helping new users of the method understand how to choose metadynamics parameters properly and apply the method to their system of interest.

Electrolysis

万花筒

1064-3745 -edge and comprehensive, .Biomolecular Simulations: Methods and Protocols. is a valuable resource for both novice and expert researchers who are interested in studying different a978-1-4939-9610-0978-1-4939-9608-7Series ISSN 1064-3745 Series E-ISSN 1940-6029

猜忌

Data Quality—Lifeblood of Digitalizationnic polarization response. For this reason, incorporating polarization effects into the energy function underlying a force field is believed to be an important step forward, giving rise to the development of polarizable force fields. Recent simulations of biological systems have indicated that polar

果核

Data Quality—Lifeblood of Digitalizationeral RNA torsions is briefly described. Applications of the revised torsional parameters to study RNA nucleosides, single-stranded RNA tetramers, and RNA repeat expansions are described in detail. It is concluded that RNA force fields require constant revisions and should be benchmarked against dive