| Rational design of particle mesh Ewald compatible Lennard-Jones parameters for+ 2 metal cations in explicit solvent P Li, BP Roberts, DK Chakravorty, KM Merz Jr Journal of chemical theory and computation 9 (6), 2733-2748, 2013 | 648 | 2013 |
| Insight into the cation− π interaction at the metal binding site of the copper metallochaperone CusF DK Chakravorty, B Wang, MN Ucisik, KM Merz Jr Journal of the American Chemical Society 133 (48), 19330-19333, 2011 | 58 | 2011 |
| Simulations of allosteric motions in the zinc sensor CzrA DK Chakravorty, B Wang, CW Lee, DP Giedroc, KM Merz Jr Journal of the American Chemical Society 134 (7), 3367-3376, 2012 | 53 | 2012 |
| Solution Structure of Mycobacterium tuberculosis NmtR in the Apo State: Insights into Ni(II)-Mediated Allostery CW Lee, DK Chakravorty, FMJ Chang, H Reyes-Caballero, Y Ye, ... Biochemistry 51 (12), 2619-2629, 2012 | 47 | 2012 |
| Hybrid quantum/classical molecular dynamics simulations of the proton transfer reactions catalyzed by ketosteroid isomerase: Analysis of hydrogen bonding, conformational … DK Chakravorty, AV Soudackov, S Hammes-Schiffer Biochemistry 48 (44), 10608-10619, 2009 | 40 | 2009 |
| Using virtual reality to enforce principles of cybersecurity JH Seo, M Bruner, A Payne, N Gober, D McMullen, DK Chakravorty The Journal of Computational Science Education 10 (1), 2019 | 35 | 2019 |
| Structure and dynamics of the N-terminal domain of the Cu (I) binding protein CusB MN Ucisik, DK Chakravorty, KM Merz Jr Biochemistry 52 (39), 6911-6923, 2013 | 29 | 2013 |
| Impact of mutation on proton transfer reactions in ketosteroid isomerase: Insights from molecular dynamics simulations DK Chakravorty, S Hammes-Schiffer Journal of the American Chemical Society 132 (21), 7549-7555, 2010 | 29 | 2010 |
| Solution NMR refinement of a metal ion bound protein using metal ion inclusive restrained molecular dynamics methods DK Chakravorty, B Wang, CW Lee, AJ Guerra, DP Giedroc, KM Merz Journal of biomolecular NMR 56, 125-137, 2013 | 26 | 2013 |
| Energetics of zinc-mediated interactions in the allosteric pathways of metal sensor proteins DK Chakravorty, TM Parker, AJ Guerra, CD Sherrill, DP Giedroc, ... Journal of the American Chemical Society 135 (1), 30-33, 2013 | 24 | 2013 |
| Finding a Needle in the Haystack: Computational Modeling of Mg2+ Binding in the Active Site of Protein Farnesyltransferase Y Yang, DK Chakravorty, KM Merz Jr Biochemistry 49 (44), 9658-9666, 2010 | 18 | 2010 |
| Implementation of umbrella integration within the framework of the empirical valence bond approach DK Chakravorty, M Kumarasiri, AV Soudackov, S Hammes-Schiffer Journal of chemical theory and computation 4 (11), 1974-1980, 2008 | 18 | 2008 |
| Role of substrate dynamics in protein prenylation reactions DK Chakravorty, KM Merz Jr Accounts of Chemical Research 48 (2), 439-448, 2015 | 15 | 2015 |
| Characterizing solution surface loop conformational flexibility of the GM2 activator protein JD Carter, JD Mathias, EF Gomez, Y Ran, F Xu, L Galiano, NQ Tran, ... The Journal of Physical Chemistry B 118 (36), 10607-10617, 2014 | 14 | 2014 |
| Models for the metal transfer complex of the N-terminal region of CusB and CusF MN Ucisik, DK Chakravorty, KM Merz Jr Biochemistry 54 (27), 4226-4235, 2015 | 12 | 2015 |
| Metal ion capture mechanism of a copper metallochaperone DK Chakravorty, P Li, TT Tran, CA Bayse, KM Merz Jr Biochemistry 55 (3), 501-509, 2016 | 11 | 2016 |
| Benchmarking the performance of accelerators on national cyberinfrastructure resources for artificial intelligence/machine learning workloads A Nasari, H Le, R Lawrence, Z He, X Yang, M Krell, A Tsyplikhin, ... Practice and Experience in Advanced Research Computing, 1-9, 2022 | 10 | 2022 |
| Evaluating Active Learning Approaches for Teaching Intermediate Programming at an Early Undergraduate Level DK Chakravorty, M Pennings The Journal of Computational Science Education 10 (1), 2019 | 10 | 2019 |
| Studying allosteric regulation in metal sensor proteins using computational methods DK Chakravorty, KM Merz Jr Advances in protein chemistry and structural biology 96, 181-218, 2014 | 9 | 2014 |
| Exploring Remote Learning Methods for User Training in Research Computing DK Chakravorty, LM Perez, H Liu, B Yosko, K Jackson, D Rodriguez, ... The Journal of Computational Science Education 12 (2), 2021 | 8 | 2021 |
Kenneth M. Merz Jr.University Distinguished Professor and Joseph Zichis Chair in Chemistry, Michigan State UniversityVerified email at msu.edu
