Justin L MacCallum
Overview
Explore the profile of Justin L MacCallum including associated specialties, affiliations and a list of published articles.
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43
Citations
1628
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Recent Articles
1.
Gaza J, Brini E, MacCallum J, Dill K, Perez A
J Chem Inf Model
. 2025 Feb;
65(4):1685-1693.
PMID: 39893583
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...
2.
Singh B, Mondal A, Gaalswyk K, MacCallum J, Perez A
J Chem Theory Comput
. 2024 Oct;
20(20):9230-9242.
PMID: 39356805
Integrative structural biology synergizes experimental data with computational methods to elucidate the structures and interactions within biomolecules, a task that becomes critical in the absence of high-resolution structural data. A...
3.
Le K, Radovic J, MacCallum J, Larter S, Van Humbeck J
J Am Chem Soc
. 2024 Jul;
146(32):22563-22569.
PMID: 39082215
The ability to quantify individual components of complex mixtures is a challenge found throughout the life and physical sciences. An improved capacity to generate large data sets along with the...
4.
Mondal A, Lenz S, MacCallum J, Perez A
Curr Opin Struct Biol
. 2023 May;
81:102609.
PMID: 37224642
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...
5.
Chang L, Mondal A, MacCallum J, Perez A
J Phys Chem A
. 2023 Apr;
127(17):3906-3913.
PMID: 37084537
Cryo-electron microscopy data are becoming more prevalent and accessible at higher resolution levels, leading to the development of new computational tools to determine the atomic structure of macromolecules. However, while...
6.
MacCallum J, Hu S, Lenz S, Souza P, Corradi V, Tieleman D
Biophys J
. 2023 Apr;
122(14):2864-2870.
PMID: 37050876
We describe a complete implementation of Martini 2 and Martini 3 in the OpenMM molecular dynamics software package. Martini is a widely used coarse-grained force field with applications in biomolecular...
7.
Bodnariuc I, Lenz S, Renaud-Young M, Butler T, Ishida H, Vogel H, et al.
Biophys J
. 2023 Feb;
122(5):741-752.
PMID: 36751130
Members of the fatty acid binding protein (FABP) family function as intracellular transporters of long-chain fatty acids and other hydrophobic molecules to different cellular compartments. Brain FABP (FABP7) exhibits ligand-directed...
8.
Lenz S, Bodnariuc I, Renaud-Young M, Butler T, MacCallum J
Biophys J
. 2023 Jan;
122(4):603-615.
PMID: 36698315
Fatty acid-binding proteins (FABPs) are chaperones that facilitate the transport of long-chain fatty acids within the cell and can provide cargo-dependent localization to specific cellular compartments. Understanding the nature of...
9.
Garcia-Caballero A, Gadotti V, Ali M, Bladen C, Gambeta E, Van Humbeck J, et al.
ACS Chem Neurosci
. 2022 Feb;
13(4):524-536.
PMID: 35113527
Cav3.2 calcium channels are important mediators of nociceptive signaling in the primary afferent pain pathway, and their expression is increased in various rodent models of chronic pain. Previous work from...
10.
Gaalswyk K, Liu Z, Vogel H, MacCallum J
Front Mol Biosci
. 2021 Sep;
8:676268.
PMID: 34476238
Paramagnetic nuclear magnetic resonance (NMR) methods have emerged as powerful tools for structure determination of large, sparsely protonated proteins. However traditional applications face several challenges, including a need for large...