Publications by authors named "Justin L MacCallum"

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MELD in Action: Harnessing Data to Accelerate Molecular Dynamics.
Jokent Gaza, Emiliano Brini, Justin L MacCallum, Ken A Dill, Alberto Perez

J Chem Inf Model· February 2025

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MELD-Adapt: On-the-Fly Belief Updating in Integrative Molecular Dynamics.
Bhumika Singh, Arup Mondal, Kari Gaalswyk, Justin L MacCallum, Alberto Perez

J Chem Theory Comput· October 2024

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Machine Learning in Complex Organic Mixtures: Applying Domain Knowledge Allows for Meaningful Performance with Small Data Sets.
Katelyn Le, Jagoš R Radović, Justin L MacCallum, Stephen R Larter, Jeffrey F Van Humbeck

J Am Chem Soc· August 2024

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Hybrid computational methods combining experimental information with molecular dynamics.
Arup Mondal, Stefan Lenz, Justin L MacCallum, Alberto Perez

Curr Opin Struct Biol· August 2023

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An implementation of the Martini coarse-grained force field in OpenMM.
Justin L MacCallum, Shangnong Hu, Stefan Lenz, Paulo C T Souza, Valentina Corradi

Biophys J· July 2023

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CryoFold 2.0: Cryo-EM Structure Determination with MELD.
Liwei Chang, Arup Mondal, Justin L MacCallum, Alberto Perez

J Phys Chem A· May 2023

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A combined computational-biophysical approach to understanding fatty acid binding to FABP7.
Iulia Bodnariuc, Stefan Lenz, Margaret Renaud-Young, Tanille M Butler, Hiroaki Ishida, Justin L MacCallum

Biophys J· March 2023

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Understanding FABP7 binding to fatty acid micelles and membranes.
Stefan Lenz, Iulia Bodnariuc, Margaret Renaud-Young, Tanille M Butler, Justin L MacCallum

Biophys J· February 2023

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A Synthetically Accessible Small-Molecule Inhibitor of USP5-Cav3.2 Calcium Channel Interactions with Analgesic Properties.
Agustin Garcia-Caballero, Vinicius M Gadotti, Md Yousof Ali, Chris Bladen, Eder Gambeta, Justin L MacCallum

ACS Chem Neurosci· February 2022

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An Integrative Approach to Determine 3D Protein Structures Using Sparse Paramagnetic NMR Data and Physical Modeling.
Kari Gaalswyk, Zhihong Liu, Hans J Vogel, Justin L MacCallum

Front Mol Biosci· August 2021

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Bacterial cyclic diguanylate signaling networks sense temperature.
Henrik Almblad, Trevor E Randall, Fanny Liu, Katherine Leblanc, Ryan A Groves, Justin L MacCallum

Nat Commun· March 2021

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Correlation between Labeling Yield and Surface Accessibility in Covalent Labeling Mass Spectrometry.
Daniel S Ziemianowicz, Justin L MacCallum, David C Schriemer

J Am Soc Mass Spectrom· February 2020

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From Inhibition to Degradation: Targeting the Antiapoptotic Protein Myeloid Cell Leukemia 1 (MCL1).
James W Papatzimas, Evgueni Gorobets, Ranjan Maity, Mir Ishruna Muniyat, Justin L MacCallum

J Med Chem· June 2019

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High Accuracy Protein Structures from Minimal Sparse Paramagnetic Solid-State NMR Restraints.
Alberto Perez, Kari Gaalswyk, Christopher P Jaroniec, Justin L MacCallum

Angew Chem Int Ed Engl· May 2019

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Online Optimization of Total Acceptance in Hamiltonian Replica Exchange Simulations.
Justin L MacCallum, Mir Ishruna Muniyat, Kari Gaalswyk

J Phys Chem B· May 2018

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The emerging role of physical modeling in the future of structure determination.
Kari Gaalswyk, Mir Ishruna Muniyat, Justin L MacCallum

Curr Opin Struct Biol· April 2018

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Molecular modeling of biomolecules by paramagnetic NMR and computational hybrid methods.
Kala Bharath Pilla, Kari Gaalswyk, Justin L MacCallum

Biochim Biophys Acta Proteins Proteom· November 2017

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Blind protein structure prediction using accelerated free-energy simulations.
Alberto Perez, Joseph A Morrone, Emiliano Brini, Justin L MacCallum, Ken A Dill

Sci Adv· November 2016

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Constraint methods that accelerate free-energy simulations of biomolecules.
Alberto Perez, Justin L MacCallum, Evangelos A Coutsias, Ken A Dill

J Chem Phys· December 2015

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Grid-based backbone correction to the ff12SB protein force field for implicit-solvent simulations.
Alberto Perez, Justin L MacCallum, Emiliano Brini, Carlos Simmerling, Ken A Dill

J Chem Theory Comput· October 2015

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Accelerating molecular simulations of proteins using Bayesian inference on weak information.
Alberto Perez, Justin L MacCallum, Ken A Dill

Proc Natl Acad Sci U S A· September 2015

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Determining protein structures by combining semireliable data with atomistic physical models by Bayesian inference.
Justin L MacCallum, Alberto Perez, Ken A Dill

Proc Natl Acad Sci U S A· June 2015

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Extracting representative structures from protein conformational ensembles.
Alberto Perez, Arijit Roy, Koushik Kasavajhala, Amy Wagaman, Ken A Dill, Justin L MacCallum

Proteins· October 2014

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Single molecule conformational memory extraction: p5ab RNA hairpin.
Steve Pressé, Jack Peterson, Julian Lee, Phillip Elms, Justin L MacCallum

J Phys Chem B· June 2014

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Computing the relative stabilities and the per-residue components in protein conformational changes.
Arijit Roy, Alberto Perez, Ken A Dill, Justin L Maccallum

Structure· January 2014

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