MELD in Action: Harnessing Data to Accelerate Molecular Dynamics.

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Tác giả: Emiliano Brini, Ken A Dill, Jokent Gaza, Justin L MacCallum, Alberto Perez

Ngôn ngữ: eng

Ký hiệu phân loại: 152.14 Visual perception

Thông tin xuất bản: United States : Journal of chemical information and modeling , 2025

Mô tả vật lý:

Bộ sưu tập: NCBI

ID: 642303

We review MELD, an accelerator of Molecular Dynamics simulations of biomolecules. MELD (Modeling Employing Limited Data) integrates molecular dynamics (MD) with a variety of types of structural information through Bayesian inference, generating ensembles of protein and DNA structures having proper Boltzmann populations. MELD minimizes the computational sampling of irrelevant regions of phase space by applying energetic penalties to areas that conflict with the available data. MELD is effective in refining protein structures using NMR or cryo-EM data or predicting protein-ligand binding poses. As a plugin for OpenMM, MELD is interoperable with other enhanced sampling methods, offering a versatile tool for structural determination in computational chemistry and biophysics.
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