Publications by authors named "PT Cummings"

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Elucidating the Mechanisms of Ion Permeation through Sub-Nanometer Graphene Pores: Uncovering Free Energy Barriers via High-Throughput Molecular Simulations.
Andres F Ordorica, Peifu Cheng, Pavan Chaturvedi, Peter T Cummings, Piran R Kidambi

ACS Nano· December 2025

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Structure and dynamics of water-in-salt LiTFSI electrolytes from first-principles molecular dynamics simulations.
Ramanish Singh, Xiaobo Lin, Yong Zhang, Edward J Maginn, Peter T Cummings

J Chem Phys· October 2025

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On the choice of acceleration amplitude for predicting shear viscosity using the periodic perturbation method.
Lingfeng Gui, Evangelos Tsochantaris, Kieran Nehil-Puleo, Peter T Cummings, Clare MᶜCabe

J Chem Phys· October 2025

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SuperMetal: a generative AI framework for rapid and precise metal ion location prediction in proteins.
Xiaobo Lin, Zhaoqian Su, Yunchao Lance Liu, Jingxian Liu, Xiaohan Kuang, Peter T Cummings

J Cheminform· July 2025

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Achieving Reproducibility and Replicability of Molecular Dynamics and Monte Carlo Simulations Using the Molecular Simulation Design Framework (MoSDeF).
Nicholas C Craven, Ramanish Singh, Co D Quach, Justin B Gilmer, Brad Crawford, Peter T Cummings

J Chem Eng Data· June 2025

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SuperMetal: A Generative AI Framework for Rapid and Precise Metal Ion Location Prediction in Proteins.
Xiaobo Lin, Zhaoqian Su, Yunchao Lance Liu, Jingxian Liu, Xiaohan Kuang, Peter T Cummings

bioRxiv· March 2025

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Correction: Phase behavior of patchy colloids confined in patchy porous media.
Yurij V Kalyuzhnyi, Taras Patsahan, Myroslav Holovko, Peter T Cummings

Nanoscale· July 2024

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E() Equivariant Graph Neural Network for Learning Interactional Properties of Molecules.
Kieran Nehil-Puleo, Co D Quach, Nicholas C Craven, Clare McCabe, Peter T Cummings

J Phys Chem B· February 2024

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Phase behavior of patchy colloids confined in patchy porous media.
Yurij V Kalyuzhnyi, Taras Patsahan, Myroslav Holovko, Peter T Cummings

Nanoscale· February 2024

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Development of Heteroatomic Constant Potential Method with Application to MXene-Based Supercapacitors.
Xiaobo Lin, Shern R Tee, Paul R C Kent, Debra J Searles, Peter T Cummings

J Chem Theory Comput· January 2024

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MoSDeF-GOMC: Python Software for the Creation of Scientific Workflows for the Monte Carlo Simulation Engine GOMC.
Brad Crawford, Umesh Timalsina, Co D Quach, Nicholas C Craven, Justin B Gilmer, Peter T Cummings

J Chem Inf Model· February 2023

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Structure-Dynamics Interrelation Governing Charge Transport in Cosolvated Acetonitrile/LiTFSI Solutions.
Murillo L Martins, Xiaobo Lin, Catalin Gainaru, Jong K Keum, Peter T Cummings

J Phys Chem B· January 2023

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Universal Ligands for Dispersion of Two-Dimensional MXene in Organic Solvents.
Tae Yun Ko, Daesin Kim, Seon Joon Kim, Hyerim Kim, Arun S Nissimagoudar, Peter T Cummings

ACS Nano· November 2022

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NMR and Theoretical Study of In-Pore Diffusivity of Ionic Liquid-Solvent Mixtures.
Jinlei Cui, Xiaobo Lin, Wei Zhao, Peter T Cummings, Marek Pruski

J Phys Chem B· July 2022

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Controlling the Ion Transport Number in Solvent-in-Salt Solutions.
Ivan Popov, Airat Khamzin, Ray A Matsumoto, Wei Zhao, Xiaobo Lin, Peter T Cummings

J Phys Chem B· June 2022

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Investigation of Multilayered Structures of Ionic Liquids on Graphite and Platinum Using Atomic Force Microscopy and Molecular Simulations.
Zhichao Chen, Zixuan Li, Wei Zhao, Ray A Matsumoto, Matthew W Thompson, Peter T Cummings

Langmuir· April 2022

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High-throughput screening of tribological properties of monolayer films using molecular dynamics and machine learning.
Co D Quach, Justin B Gilmer, Daniel Pert, Akanke Mason-Hogans, Christopher R Iacovella, Peter T Cummings

J Chem Phys· April 2022

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Empty liquid state and re-entrant phase behavior of the patchy colloids confined in porous media.
T V Hvozd, Yu V Kalyuzhnyi, V Vlachy, P T Cummings

J Chem Phys· April 2022

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Direct Correlation of the Salt-Reduced Diffusivities of Organic Solvents with the Solvent's Mole Fraction.
Naresh C Osti, Bishnu Prasad Thapaliya, Ray A Matsumoto, Arjun Bansal, Xiaobo Lin, Peter T Cummings

J Phys Chem Lett· March 2022

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A mathematical model for Escherichia coli chemotaxis to competing stimuli.
Scott A Middlebrooks, Xueying Zhao, Roseanne M Ford, Peter T Cummings

Biotechnol Bioeng· December 2021

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In situ investigation of water on MXene interfaces.
Wahid Zaman, Ray A Matsumoto, Matthew W Thompson, Yu-Hsuan Liu, Yousuf Bootwala, Peter T Cummings

Proc Natl Acad Sci U S A· December 2021

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Investigating the Accuracy of Water Models through the Van Hove Correlation Function.
Ray A Matsumoto, Matthew W Thompson, Van Quan Vuong, Weiwei Zhang, Yuya Shinohara, Peter T Cummings

J Chem Theory Comput· October 2021

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MoSDeF Cassandra: A complete Python interface for the Cassandra Monte Carlo software.
Ryan S DeFever, Ray A Matsumoto, Alexander W Dowling, Peter T Cummings, Edward J Maginn

J Comput Chem· July 2021

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Integral equation theory for mixtures of spherical and patchy colloids. 2. Numerical results.
Yurij V Kalyuzhnyi, Ivo Nezbeda, Peter T Cummings

Soft Matter· March 2021

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Towards Molecular Simulations that are Transparent, Reproducible, Usable By Others, and Extensible (TRUE).
Matthew W Thompson, Justin B Gilmer, Ray A Matsumoto, Co D Quach, Parashara Shamaprasad, Peter T Cummings

Mol Phys· April 2020

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