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Dhruva K. Chakravorty, Ph.D. - Publications

Affiliations: 
2010 Pennsylvania State University, State College, PA, United States 
Area:
Physical Chemistry
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16 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2015 Chakravorty DK, Li P, Tran TT, Bayse CA, Merz KM. Metal Ion Capture Mechanism of a Copper Metallochaperone. Biochemistry. PMID 26690586 DOI: 10.1021/Acs.Biochem.5B01217  0.673
2015 Ucisik MN, Chakravorty DK, Merz KM. Models for the Metal Transfer Complex of the N-Terminal Region of CusB and CusF. Biochemistry. 54: 4226-35. PMID 26079272 DOI: 10.1021/Acs.Biochem.5B00195  0.696
2015 Chakravorty DK, Merz KM. Role of substrate dynamics in protein prenylation reactions. Accounts of Chemical Research. 48: 439-48. PMID 25539152 DOI: 10.1021/Ar500321U  0.38
2014 Chakravorty DK, Merz KM. Studying allosteric regulation in metal sensor proteins using computational methods. Advances in Protein Chemistry and Structural Biology. 96: 181-218. PMID 25443958 DOI: 10.1016/Bs.Apcsb.2014.06.009  0.575
2014 Carter JD, Mathias JD, Gomez EF, Ran Y, Xu F, Galiano L, Tran NQ, D'Amore PW, Wright CS, Chakravorty DK, Fanucci GE. Characterizing solution surface loop conformational flexibility of the GM2 activator protein. The Journal of Physical Chemistry. B. 118: 10607-17. PMID 25127419 DOI: 10.1021/Jp505938T  0.365
2013 Ucisik MN, Chakravorty DK, Merz KM. Structure and dynamics of the N-terminal domain of the Cu(I) binding protein CusB. Biochemistry. 52: 6911-23. PMID 23988152 DOI: 10.1021/Bi400606B  0.693
2013 Li P, Roberts BP, Chakravorty DK, Merz KM. Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal Cations in Explicit Solvent. Journal of Chemical Theory and Computation. 9: 2733-2748. PMID 23914143 DOI: 10.1021/Ct400146W  0.576
2013 Chakravorty DK, Wang B, Lee CW, Guerra AJ, Giedroc DP, Merz KM. Solution NMR refinement of a metal ion bound protein using metal ion inclusive restrained molecular dynamics methods. Journal of Biomolecular Nmr. 56: 125-37. PMID 23609042 DOI: 10.1007/S10858-013-9729-7  0.537
2013 Chakravorty DK, Parker TM, Guerra AJ, Sherrill CD, Giedroc DP, Merz KM. Energetics of zinc-mediated interactions in the allosteric pathways of metal sensor proteins. Journal of the American Chemical Society. 135: 30-3. PMID 23214972 DOI: 10.1021/Ja309170G  0.539
2012 Lee CW, Chakravorty DK, Chang FM, Reyes-Caballero H, Ye Y, Merz KM, Giedroc DP. Solution structure of Mycobacterium tuberculosis NmtR in the apo state: insights into Ni(II)-mediated allostery. Biochemistry. 51: 2619-29. PMID 22394357 DOI: 10.1021/Bi3001402  0.367
2012 Chakravorty DK, Wang B, Lee CW, Giedroc DP, Merz KM. Simulations of allosteric motions in the zinc sensor CzrA. Journal of the American Chemical Society. 134: 3367-76. PMID 22007899 DOI: 10.1021/Ja208047B  0.501
2011 Chakravorty DK, Wang B, Ucisik MN, Merz KM. Insight into the cation-π interaction at the metal binding site of the copper metallochaperone CusF. Journal of the American Chemical Society. 133: 19330-3. PMID 22029374 DOI: 10.1021/Ja208662Z  0.685
2010 Yang Y, Chakravorty DK, Merz KM. Finding a needle in the haystack: computational modeling of Mg2+ binding in the active site of protein farnesyltransferase. Biochemistry. 49: 9658-66. PMID 20923173 DOI: 10.1021/Bi1008358  0.419
2010 Chakravorty DK, Hammes-Schiffer S. Impact of mutation on proton transfer reactions in ketosteroid isomerase: insights from molecular dynamics simulations. Journal of the American Chemical Society. 132: 7549-55. PMID 20450180 DOI: 10.1021/Ja102714U  0.534
2009 Chakravorty DK, Soudackov AV, Hammes-Schiffer S. Hybrid quantum/classical molecular dynamics simulations of the proton transfer reactions catalyzed by ketosteroid isomerase: analysis of hydrogen bonding, conformational motions, and electrostatics. Biochemistry. 48: 10608-19. PMID 19799395 DOI: 10.1021/Bi901353V  0.542
2008 Chakravorty DK, Kumarasiri M, Soudackov AV, Hammes-Schiffer S. Implementation of umbrella integration within the framework of the empirical valence bond approach. Journal of Chemical Theory and Computation. 4: 1974-1980. PMID 19319209 DOI: 10.1021/Ct8003386  0.615
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