Dhruva K. Chakravorty

发表

Evaluating Active Learning Approaches for Teaching Intermediate Programming at an Early Undergraduate Level

Honggao Liu, Noushin Ghaffari, Dhruva K. Chakravorty, 2019 .

Effectively Extending Computational Training Using Informal Means at Larger Institutions

Honggao Liu, Noushin Ghaffari, Dhruva K. Chakravorty, 2019 .

Using Virtual Reality to Enforce Principles of Cybersecurity

Jinsil Hwaryoung Seo, Austin Payne, Michael Bruner, 2019 .

Exploring Remote Learning Methods for User Training in Research Computing

Dhruva K. Chakravorty, Levi T. Jordan, Lisa M. Pérez, 2021 .

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

Dhruva K. Chakravorty, D. Giedroc, K. Merz, 2013, Journal of biomolecular NMR.

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

Dhruva K. Chakravorty, Alexander S. Bayden, D. Diller, 2015, Biopolymers.

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

Pengfei Li, Dhruva K. Chakravorty, Kenneth M Merz, 2013, Journal of chemical theory and computation.

Simulations of allosteric motions in the zinc sensor CzrA.

Bing Wang, Kenneth M. Merz, Dhruva K. Chakravorty, 2012, Journal of the American Chemical Society.

Tailored Computing Instruction for Economics Majors

Dhruva K. Chakravorty, Wesley A Brashear, Richard Lawrence, 2022, The Journal of Computational Science Education.

Studying allosteric regulation in metal sensor proteins using computational methods.

Dhruva K. Chakravorty, K. Merz, 2014, Advances in protein chemistry and structural biology.

Energetics of zinc-mediated interactions in the allosteric pathways of metal sensor proteins.

Dhruva K. Chakravorty, D. Giedroc, K. Merz, 2013, Journal of the American Chemical Society.

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

Dhruva K. Chakravorty, L. Pérez, Hong-gang Liu, 2020, The Journal of Computational Science Education.

Insight into the cation-π interaction at the metal binding site of the copper metallochaperone CusF.

Dhruva K. Chakravorty, K. Merz, B. Wang, 2011, Journal of the American Chemical Society.

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

Dhruva K. Chakravorty, S. Hammes-Schiffer, A. Soudackov, 2009, Biochemistry.

Structure and dynamics of the N-terminal domain of the Cu(I) binding protein CusB.

Dhruva K. Chakravorty, K. Merz, M. N. Ucisik, 2013, Biochemistry.

Technology Laboratories: Facilitating Instruction for Cyberinfrastructure Infused Data Sciences

Dhruva K. Chakravorty, Zhenhua He, Jian Tao, 2022, The Journal of Computational Science Education.

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

Dhruva K. Chakravorty, D. Giedroc, K. Merz, 2013, Journal of biomolecular NMR.

Metal Ion Capture Mechanism of a Copper Metallochaperone.

Dhruva K. Chakravorty, K. Merz, Pengfei Li, 2016, Biochemistry.

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

Dhruva K. Chakravorty, K. Merz, M. N. Ucisik, 2015, Biochemistry.

Role of Substrate Dynamics in Protein Prenylation Reactions

Dhruva K. Chakravorty, K. Merz, 2014, Accounts of chemical research.

Finding a needle in the haystack: computational modeling of Mg2+ binding in the active site of protein farnesyltransferase.

Kenneth M Merz, Dhruva K. Chakravorty, Yue Yang, 2010, Biochemistry.

Impact of mutation on proton transfer reactions in ketosteroid isomerase: insights from molecular dynamics simulations.

Sharon Hammes-Schiffer, Dhruva K. Chakravorty, Dhruva K Chakravorty, 2010, Journal of the American Chemical Society.

Characterizing Solution Surface Loop Conformational Flexibility of the GM2 Activator Protein

Dhruva K. Chakravorty, G. Fanucci, Luis Galiano, 2014, The journal of physical chemistry. B.

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

Yuzhen Ye, Kenneth M Merz, Dhruva K. Chakravorty, 2012, Biochemistry.

Implementation of umbrella integration within the framework of the empirical valence bond approach.

Dhruva K. Chakravorty, Malika Kumarasiri, A. Soudackov, 2008, Journal of chemical theory and computation.

Studying allosteric regulation in metal sensor proteins using computational methods.

Dhruva K. Chakravorty, K. Merz, 2014, Advances in protein chemistry and structural biology.

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

Dhruva K. Chakravorty, D. Giedroc, K. Merz, 2013, Journal of Biomolecular NMR.

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

Dhruva K. Chakravorty, Alexander S. Bayden, D. Diller, 2015, Biopolymers.

Metal Ion Capture Mechanism of a Copper Metallochaperone.

Dhruva K. Chakravorty, K. Merz, Pengfei Li, 2016, Biochemistry.