Mapping the processivity determinants of the kinesin-3 motor domain.
Scarabelli, Soppina, Yao, Atherton, Moores, Verhey, Grant (2015)
Biophys J. 109, 1537–1540.
( Abstract | PubMed | PDF )


Enrichment of druggable conformations from apo protein structures using cosolvent-accelerated molecular dynamics.
Kalenkiewicz, Grant, Yang (2015)
Biology 4, 344-366
( Abstract | PubMed | PDF )


Integrating protein structural dynamics and evolutionary analysis with Bio3D.
Skjærven, Yao, Scarabelli, Grant (2014)
BMC Bioinformatics 15, 399
( Abstract | PubMed | PDF )


Kinesin-5 allosteric inhibitors uncouple the dynamics of nucleotide, microtubule and neck-linker binding sites.
Scarabelli, Grant (2014)
Biophys J 107, 2204–2213
( Abstract | PubMed | PDF )



Mapping the structural and dynamical features of kinesin motor domains.
Scarabelli, Grant (2013)
PLoS Comput Biol 9, e1003329
( Abstract | PubMed | PDF )


Domain opening and dynamic coupling in the alpha subunit of heterotrimeric G proteins.
Yao, Grant (2013)
Biophys J 105, L08–L10
( Abstract | PubMed | PDF )


Identification of potential small molecule binding pockets on Rho family GTPases.
Ortiz Sanchez, Nichols, Sayyah, Heller Brown, McCammon, Grant (2012)
PLoS One 7, e40809
( Abstract | PubMed | PDF )


Calcium binding and allosteric signaling mechanisms for Sarcoplasmic reticulum Ca2+ ATPase.
Kekenes-Huskey, Metzger, Grant, McCammon (2012)
Protein Science 10, 1429-43
( Abstract | PubMed | PDF )


Drug hypersensitivity caused by alteration of the MHC-presented self-peptide repertoire.
Ostrov, Grant, Pompeu, Sidney, Harndahl, Southwood, Oseroff, Lu, Jakoncic, de Oliveira, Yang, Mei, Shi, Shabanowitz, English, Wriston, Lucas, Phillips, Mallal, Grey, Sette, Hunt, Buus, Peters (2012)
PNAS 109, 9959-64.
( Abstract | PubMed | PDF )


LeuT conformational sampling utilizing accelerated molecular dynamics and principal component analysis.
Thomas, Gedeon, Grant, Madura (2012)
Biophys J 103, L1-3
( Abstract | PubMed | PDF )


Electrostatically biased binding of kinesin to microtubules.
Grant*, Gheorghe*, Zheng, Alonso, Huber, Dlugosz, McCammon, Cross (2011)
PLoS Biology 9, e1001207
( Abstract | PubMed | PDF | Press: 1, 2, 3)


Induced-fit or conformational selection? The role of the semi-closed state in the Maltose Binding Protein.
Bucher, Grant, McCammon (2011)
Biochemistry 50, 10530–10539
( Abstract | PubMed | PDF )


Novel allosteric sites on Ras for lead generation.
Grant*, Lukman*, Hocker, Sayyah, Heller Brown, McCammon, Gorfe (2011)
PLoS One 6, e25711
( Abstract | PubMed | PDF )


Large-scale conformational changes of Trypanosoma cruzi proline racemase predicted by accelerated molecular dynamics simulation.
Oliveira*, Grant*, Zhou, McCammon (2011)
PLoS Comput Biol in press
( Abstract | PubMed | PDF )


Accessing a hidden conformation of the maltose binding protein with accelerated molecular dynamics.
Bucher, Grant, Markwick, McCammon (2011)
PLoS Comput Biol 7, e1002004
( Abstract | PubMed | PDF )


Conformational sampling and nucleotide-dependent transitions of the GroEL subunit probed by unbiased molecular dynamics simulations.
Skjaerven, Grant, Muga, Teigen, McCammon, Reuter and Martinez (2011)
PLoS Comput Biol 7, e1002004
( Abstract | PubMed | PDF )


Conformational selection in G-proteins: lessons from Ras and Rho.
Grant, Mccammon, Gorfe (2010)
Biophys J 99, L87-L89
( Abstract | PubMed | PDF )


The distinct conformational dynamics of K-Ras and H-Ras A59G.
Lukman*, Grant*, Gorfe, Mccammon (2010)
PLoS Comput Biol 6, e1000922
( Abstract | PubMed | PDF )


Large conformational changes in proteins: signaling and other functions.
Grant, Gorfe, Mccammon (2010)
Current Opinion in Structural Biology 20, 142-147
( Abstract | PubMed | PDF )


A transition path ensemble study reveals a linchpin role for Mg2+ during rate-limiting ADP release from protein kinase A.
Khavrutskii, Grant, Taylor, Mccammon (2009)
Biochemistry 48, 11532-11545
( Abstract | PubMed | PDF )


Ras conformational switching: simulating nucleotide-dependent conformational transitions with accelerated molecular dynamics.
Grant*, Gorfe*, Mccammon (2009)
PLoS Comput Biol 5, e1000325
( Abstract | PubMed | PDF )


Mapping the nucleotide and isoform-dependent structural and dynamical features of Ras proteins.
Gorfe*, Grant*, Mccammon (2008)
Structure 16, 885-896
( Abstract | PubMed | PDF )


Novel procedure for thermal equilibration in molcecular dynamics simulations.
Gallo, Grant, Teodoro, Melton, Cieplak, Phillips, Stec (2008)
Molecular Simulation 35, 349-357
( Abstract | PubMed | PDF )


Automated function prediction.
Friedberg, Rodrigues, Grant, Godzik (2007)
BMC Bioinformatics 8, Suppl 4
( Abstract | PubMed | PDF )


Multivariate analysis of conserved sequence-structure relationships in kinesins: coupling of the active site and a tubulin-binding sub-domain.
Grant, McCammon, Caves, Cross (2007)
Journal of Molecular Biology 368, 1231-1248
( Abstract | PubMed | PDF )


Bio3D: An R package for the comparative analysis of protein structures.
Grant, Rodrigues, ElSawy, McCammon, Caves, (2006)
Bioinformatics 22, 2695-2696
( Abstract | PubMed | PDF )


Targeted Molecular Dynamics Study of C-Loop Closure and Channel Gating in Nicotinic Receptors.
Cheng X, Wang H, Grant B, Sine SM, McCammon JA (2006)
PLoS Comput Biol 2, No. 9.
( Abstract | PubMed | PDF )


sgTarget: a target selection resource for structural genomics.
Rodrigues AP, Grant BJ, Hubbard RE (2006)
Nucleic Acids Res 34, No. Web Server issue.
( Abstract | PubMed | PDF )


Channel Opening Motion of [alpha]7 Nicotinic Acetylcholine Receptor as Suggested by Normal Mode Analysis
Cheng X, Lu B, Grant B, Law RJ, Mccammon AJ (2006)
Journal of Molecular Biology 355, No. 2. 310-324.
( Abstract | PubMed | PDF )


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