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Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal Cations in Explicit Solvent

Journal of chemical theory and computation, 2013-06, Vol.9 (6), p.2733-2748

2013

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Role of Substrate Dynamics in Protein Prenylation Reactions

Accounts of chemical research, 2015-02, Vol.48 (2), p.439-448

2015

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Simulations of Allosteric Motions in the Zinc Sensor CzrA

Journal of the American Chemical Society, 2012-02, Vol.134 (7), p.3367-3376

2012

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Impact of Mutation on Proton Transfer Reactions in Ketosteroid Isomerase: Insights from Molecular Dynamics Simulations

Journal of the American Chemical Society, 2010-06, Vol.132 (21), p.7549-7555

2010

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Insight into the Cation−π Interaction at the Metal Binding Site of the Copper Metallochaperone CusF

Journal of the American Chemical Society, 2011-12, Vol.133 (48), p.19330-19333

2011

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Structure and Dynamics of the N‑Terminal Domain of the Cu(I) Binding Protein CusB

Biochemistry (Easton), 2013-10, Vol.52 (39), p.6911-6923

2013

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Models for the Metal Transfer Complex of the N‑Terminal Region of CusB and CusF

Biochemistry (Easton), 2015-07, Vol.54 (27), p.4226-4235

2015

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Hybrid Quantum/Classical Molecular Dynamics Simulations of the Proton Transfer Reactions Catalyzed by Ketosteroid Isomerase: Analysis of Hydrogen Bonding, Conformational Motions, and Electrostatics

Biochemistry (Easton), 2009-11, Vol.48 (44), p.10608-10619

2009

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Metal Ion Capture Mechanism of a Copper Metallochaperone

Biochemistry (Easton), 2016-01, Vol.55 (3), p.501-509

2016

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Solution Structure of Mycobacterium tuberculosis NmtR in the Apo State: Insights into Ni(II)-Mediated Allostery

Biochemistry (Easton), 2012-03, Vol.51 (12), p.2619-2629

2012

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Energetics of Zinc-Mediated Interactions in the Allosteric Pathways of Metal Sensor Proteins

Journal of the American Chemical Society, 2013-01, Vol.135 (1), p.30-33

2013

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A combined cheminformatic and bioinformatic approach to address the proteolytic stability challenge in peptide-based drug discovery

Biopolymers, 2015-11, Vol.104 (6), p.775-789

2015

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Characterizing Solution Surface Loop Conformational Flexibility of the GM2 Activator Protein

The journal of physical chemistry. B, 2014-09, Vol.118 (36), p.10607-10617

2014

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Studying allosteric regulation in metal sensor proteins using computational methods

Advances in protein chemistry and structural biology, 2014, Vol.96, p.181

2014

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Solution NMR refinement of a metal ion bound protein using metal ion inclusive restrained molecular dynamics methods

Journal of biomolecular NMR, 2013-06, Vol.56 (2), p.125-137

2013

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Finding a Needle in the Haystack: Computational Modeling of Mg2+ Binding in the Active Site of Protein Farnesyltransferase

Biochemistry (Easton), 2010-11, Vol.49 (44), p.9658-9666

2010

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Implementation of Umbrella Integration within the Framework of the Empirical Valence Bond Approach

Journal of chemical theory and computation, 2008-11, Vol.4 (11), p.1974-1980

2008

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Developing Synthetic Applications Benchmarks on Composable Cyberinfrastructure: A Study of Scaling Molecular Dynamics Applications on GPUs

Practice and Experience in Advanced Research Computing 2023: Computing for the Common Good, 2023, p.216-220

2023

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Technology Laboratories: Facilitating Instruction for Cyberinfrastructure Infused Data Sciences

The Journal of Computational Science Education, 2022-04, Vol.13 (1), p.44-49

2022

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Tailored Computing Instruction for Economics Majors

The Journal of Computational Science Education, 2022-04, Vol.13 (1), p.32-37

2022

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Bridging Data Science Programming with Advanced Formal Coursework

The Journal of Computational Science Education, 2022-12, Vol.13 (2), p.2-7

2022

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Cybersecurity and Data Science Curriculum for Secondary Student Computing Programs

The Journal of Computational Science Education, 2023-11, Vol.14 (2), p.6-9

2023

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Access to Computing Education Using Micro-credentials for Cyberinfrastructure

The Journal of Computational Science Education, 2023-11, Vol.14 (2), p.23-27

2023

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Expanding Interactive Computing to Facilitate Informal Instruction in Research Computing

The Journal of Computational Science Education, 2022-04, Vol.13 (1), p.50-54

2022

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Incorporating Complexity in Computing Camps for High School Students – A Report on the Summer Computing Academy Program at Texas A&M University

The Journal of Computational Science Education, 2020-01, Vol.11 (1), p.12-20

2020

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Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal Cations in Explicit Solvent

Role of Substrate Dynamics in Protein Prenylation Reactions

Simulations of Allosteric Motions in the Zinc Sensor CzrA

Impact of Mutation on Proton Transfer Reactions in Ketosteroid Isomerase: Insights from Molecular Dynamics Simulations

Insight into the Cation−π Interaction at the Metal Binding Site of the Copper Metallochaperone CusF

Structure and Dynamics of the N‑Terminal Domain of the Cu(I) Binding Protein CusB

Models for the Metal Transfer Complex of the N‑Terminal Region of CusB and CusF

Hybrid Quantum/Classical Molecular Dynamics Simulations of the Proton Transfer Reactions Catalyzed by Ketosteroid Isomerase: Analysis of Hydrogen Bonding, Conformational Motions, and Electrostatics

Metal Ion Capture Mechanism of a Copper Metallochaperone

Solution Structure of Mycobacterium tuberculosis NmtR in the Apo State: Insights into Ni(II)-Mediated Allostery

Energetics of Zinc-Mediated Interactions in the Allosteric Pathways of Metal Sensor Proteins

A combined cheminformatic and bioinformatic approach to address the proteolytic stability challenge in peptide-based drug discovery

Characterizing Solution Surface Loop Conformational Flexibility of the GM2 Activator Protein

Studying allosteric regulation in metal sensor proteins using computational methods

Solution NMR refinement of a metal ion bound protein using metal ion inclusive restrained molecular dynamics methods

Finding a Needle in the Haystack: Computational Modeling of Mg2+ Binding in the Active Site of Protein Farnesyltransferase

Implementation of Umbrella Integration within the Framework of the Empirical Valence Bond Approach

Developing Synthetic Applications Benchmarks on Composable Cyberinfrastructure: A Study of Scaling Molecular Dynamics Applications on GPUs

Technology Laboratories: Facilitating Instruction for Cyberinfrastructure Infused Data Sciences

Tailored Computing Instruction for Economics Majors

Bridging Data Science Programming with Advanced Formal Coursework

Cybersecurity and Data Science Curriculum for Secondary Student Computing Programs

Access to Computing Education Using Micro-credentials for Cyberinfrastructure

Expanding Interactive Computing to Facilitate Informal Instruction in Research Computing

Incorporating Complexity in Computing Camps for High School Students – A Report on the Summer Computing Academy Program at Texas A&M University

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