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Accelerating Molecular Dynamics Enrichments of High-Affinity Ligands for Proteins

التفاصيل البيبلوغرافية
العنوان: Accelerating Molecular Dynamics Enrichments of High-Affinity Ligands for Proteins
المؤلفون: Cong Liu (66219), Emiliano Brini (1512898), Ken A. Dill (154060)
سنة النشر: 2021
المجموعة: Smithsonian Institution: Digital Repository
مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Molecular Biology, Pharmacology, Biotechnology, Cancer, Computational Biology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, accurate physical potentials, bracket finds best, compete different ligands, bracket <, well separated, molecular dynamics, method called, computationally expensive, binding affinities, binders rapidly, affinity ligands, active compounds
الوصف: Molecular docking algorithms are used to seek the most active compounds from a pool of ligands. In principle, molecular dynamics (MD) simulations with accurate physical potentials and sampling could yield better enrichments, but they are computationally expensive. Here, we describe a method called MELD-Bracket that utilizes biased replica exchange ladders in MD in order to compete different ligands against each other within a fast bracket style “binding tournament”. MELD-Bracket finds best-binders rapidly when ligands are well separated in their binding affinities.
نوع الوثيقة: article in journal/newspaper
اللغة: unknown
العلاقة: https://figshare.com/articles/journal_contribution/Accelerating_Molecular_Dynamics_Enrichments_of_High-Affinity_Ligands_for_Proteins/17143270Test
DOI: 10.1021/acs.jctc.1c00855.s001
الإتاحة: https://doi.org/10.1021/acs.jctc.1c00855.s001Test
حقوق: CC BY-NC 4.0
رقم الانضمام: edsbas.91B24EA
قاعدة البيانات: BASE
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