Publications by authors named "Adam W Duster"

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: A program for combined quantum mechanical and molecular mechanical modeling and simulations.
Hai Lin, Yan Zhang, Soroosh Pezeshki, Adam W Duster, Bo Wang

Comput Phys Commun· February 2024

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Improved Indicator Algorithms for Tracking a Hydrated Proton as A Local Structural Defect in Grotthuss Diffusion in Aqueous Solutions.
Sahitya Talachutla, Shamik Bhat, Adam W Duster, Hai Lin

Chem Phys Lett· December 2021

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Adaptive-Partitioning Multilayer Dynamics Simulations: 1. On-the-Fly Switch between Two Quantum Levels of Theory.
Joani Mato, Adam W Duster, Emilie B Guidez, Hai Lin

J Chem Theory Comput· September 2021

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Riding elevators into and out of cells.
Adam W Duster, Hai Lin

Elife· October 2020

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Tracking Proton Transfer through Titratable Amino Acid Side Chains in Adaptive QM/MM Simulations.
Adam W Duster, Hai Lin

J Chem Theory Comput· November 2019

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Adaptive Partitioning QM/MM for Molecular Dynamics Simulations: 6. Proton Transport through a Biological Channel.
Adam W Duster, Christina M Garza, Baris O Aydintug, Mikias B Negussie, Hai Lin

J Chem Theory Comput· February 2019

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Adaptive QM/MM for Molecular Dynamics Simulations: 5. On the Energy-Conserved Permuted Adaptive-Partitioning Schemes.
Adam W Duster, Chun-Hung Wang, Hai Lin

Molecules· August 2018

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Chloride Ion Transport by the CLC Cl/H Antiporter: A Combined Quantum-Mechanical and Molecular-Mechanical Study.
Chun-Hung Wang, Adam W Duster, Baris O Aydintug, MacKenzie G Zarecki, Hai Lin

Front Chem· March 2018

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Restrained Proton Indicator in Combined Quantum-Mechanics/Molecular-Mechanics Dynamics Simulations of Proton Transfer through a Carbon Nanotube.
Adam W Duster, Hai Lin

J Phys Chem B· September 2017

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