# positions[].organizations[].label
Texas A&M High Performance Research Computing

# keywords[]
Drug Discovery, Protease, Predicitive Modeling, Structure-based Design, Molecular Dynamics

# educationAndTraining[].organization.label
Pennsylvania State University - (State College, Pennsylvania, United States)

# educationAndTraining[].field
Mixed Quantum/Classical Methods in Computational Chemistry

# educationAndTraining[].organization.label
University of Delhi - (New Delhi, India)

# educationAndTraining[].organization.label
University of Delhi - (New Delhi, India)

# publications[].label
Studying allosteric regulation in metal sensor proteins using computational methods.

# publications[].label
Structure and dynamics of the N-terminal domain of the Cu(I) binding protein CusB.

# publications[].label
Impact of mutation on proton transfer reactions in ketosteroid isomerase: insights from molecular dynamics simulations.

# publications[].label
Role of substrate dynamics in protein prenylation reactions.

# publications[].label
Evaluating the Effectiveness of an Online Learning Platform in Transitioning Users from a High Performance Computing to a Commercial Cloud Computing Environment

# publications[].label
Hybrid quantum/classical molecular dynamics simulations of the proton transfer reactions catalyzed by ketosteroid isomerase: analysis of hydrogen bonding, conformational motions, and electrostatics.

# publications[].label
Pharmacogenic therapies targeting the metal-ion transcriptional regulation machinery in bacteria

# publications[].label
Characterizing solution surface loop conformational flexibility of the GM2 activator protein.

# publications[].label
Finding a needle in the haystack: computational modeling of Mg2+ binding in the active site of protein farnesyltransferase.

# publications[].label
Implementation of umbrella integration within the framework of the empirical valence bond approach.

# publications[].label
Models for the Metal Transfer Complex of the N-Terminal Region of CusB and CusF.

# publications[].label
A combined cheminformatic and bioinformatic approach to address the proteolytic stability challenge in peptide-based drug discovery.

# publications[].label
Metal Ion Capture Mechanism of a Copper Metallochaperone.

# publications[].label
Simulations of allosteric motions in the zinc sensor CzrA.

# publications[].label
Insight into the cation- interaction at the metal binding site of the copper metallochaperone CusF.

# publications[].label
Energetics of zinc-mediated interactions in the allosteric pathways of metal sensor proteins.

# publications[].label
Using Virtual Reality to Enforce Principles of Cybersecurity

# publications[].label
Solution structure of Mycobacterium tuberculosis NmtR in the apo state: insights into Ni(II)-mediated allostery.

# publications[].label
Incorporating Complexity in Computing Camps for High School Students  A Report on the Summer Computing Academy Program at Texas A&M University

# publications[].label
Effectively Extending Computational Training Using Informal Means at Larger Institutions

# publications[].label
Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal Cations in Explicit Solvent.

# publications[].label
Solution NMR refinement of a metal ion bound protein using metal ion inclusive restrained molecular dynamics methods.

# publications[].label
Evaluating Active Learning Approaches for Teaching Intermediate Programming at an Early Undergraduate Level

# researcherOn[].label
CC* CIRA: Building Research Innovation at Community Colleges

# researcherOn[].awardedBy.label
Directorate for Computer & Information Science & Engineering - (Arlington, Virginia, United States)

# researcherOn[].label
CyberTraining: CIP: CiSE-ProS: Cyberinfrastructure Security Education For Professionals and Students

# researcherOn[].awardedBy.label
National Science Foundation - (Arlington, Virginia, United States)

# researcherOn[].label
ACES - Accelerating Computing for Emerging Sciences

# researcherOn[].awardedBy.label
National Science Foundation - (Arlington, Virginia, United States)

# researcherOn[].label
CC* Team: SWEETER -- SouthWest Expertise in Expanding, Training, Education and Research

# researcherOn[].awardedBy.label
Directorate for Computer & Information Science & Engineering - (Arlington, Virginia, United States)

# organizations[]
Texas A&M High Performance Research Computing