Hybrid computational methods combining experimental information with molecular dynamics

Arup Mondal; Stefan Lenz; Justin L MacCallum; Alberto Perez

doi:10.1016/j.sbi.2023.102609

Hybrid computational methods combining experimental information with molecular dynamics

Curr Opin Struct Biol. 2023 Aug:81:102609. doi: 10.1016/j.sbi.2023.102609. Epub 2023 May 22.

Authors

Arup Mondal¹, Stefan Lenz², Justin L MacCallum³, Alberto Perez⁴

Affiliations

¹ Quantum Theory Project, Department of Chemistry, University of Florida, Leigh, UK. Electronic address: https://twitter.com/@amondal_chem.
² Department of Chemistry, University of Calgary, 2500 University Drive, Canada.
³ Department of Chemistry, University of Calgary, 2500 University Drive, Canada. Electronic address: https://twitter.com/@jlmaccal.
⁴ Quantum Theory Project, Department of Chemistry, University of Florida, Leigh, UK. Electronic address: [email protected].

PMID: 37224642
DOI: 10.1016/j.sbi.2023.102609

Abstract

A goal of structural biology is to understand how macromolecules carry out their biological roles by identifying their metastable states, mechanisms of action, pathways leading to conformational changes, and the thermodynamic and kinetic relationships between those states. Integrative modeling brings structural insights into systems where traditional structure determination approaches cannot help. We focus on the synergies and challenges of integrative modeling combining experimental data with molecular dynamics simulations.

Publication types

Review
Research Support, Non-U.S. Gov't
Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

Computational Biology
Macromolecular Substances / chemistry
Molecular Biology*
Molecular Dynamics Simulation*

Substances

Macromolecular Substances