Barry Grant


My research focuses on the development and application of state-of-the-art computational and theoretical techniques to investigate the structure, dynamics and interactions of biomedically important proteins.

At the interface of molecular biology, biophysics and bioinformatics the unique insight gained from our research is tightly coupled to a wide range of biochemical and biophysical experiments.

Using this approach, we have recently developed a new class of allosteric Ras & Rho molecular switch inhibitors, reported the first rationally designed faster velocity kinesin motors, demonstrated for the first time that kinesin processivity can be modulated by rational mutation of the motor domain, discovered key atomistic detriments of allosteric activation in G proteins, and developed the Bio3D software package used by thousands of researchers around the world.

Our specific areas of expertise include:


Development and application of bioinformatics methods for the analysis of protein sequence-structure-function relationships.

Biomolecular Simulation

Application of advanced molecular simulation techniques to probe the structure, dynamics and interactions of biomolecules.

Drug Discovery & Design

Virtual screening, structure-based drug design, cheminformatics and molecular modeling supporting drug discovery and design.



Complete bibliography and full-text options available from:

  • Yao XQ, Cato MC, Labudde E, Beyett TS, Tesmer JJG, Grant BJ. (2017) Navigating the conformational landscape of G protein-coupled receptor kinases during allosteric activation. J Biol Chem. 2017 DOI: doi: 10.1074/jbc.M117.807461
  • Stender, Nwachukwu, Kastrata, Kim, Strid, Yakir, Srinivasan, Nowak, Izard, Erumbi, Carlson, Katzenellenbogen, Yao, Grant, Leong, Lin, Frasor, Nettles, Glass. (2017) Structural and molecular mechanisms of cytokine-mediated endocrine resistance in human breast cancer cells. Molecular Cell. 65(6), 1122-1135.
  • Jariwala, Skjærven, Yao, Grant. (2017) Investigating protein sequence-structure-dynamics relationships with Bio3D-web. Journal of Visualized Experiments (JoVE). Jul 16;(125). doi: 10.3791/55640.
  • Prakash, Sayyed-Ahmad, Cho, Dolino, Chen, Li, Grant, Hancock, Gorfe. (2017) Computational and biochemical characterization of two partially overlapping interfaces and multiple weak-affinity K-Ras dimers. Scientific Reports. 7, 40109 doi:10.1038/srep40109.
  • Nwachukwu, Srinivasan, Bruno, Nowak, Wright, Minutolo, Erumbi, Izard, Yao, Grant, Kojetin, Elemento, Katzenellenbogen, Nettles. (2017) Systems structural biology analysis of ligand effects on ERα predicts cellular response to environmental estrogens and anti-hormone therapies. Cell Chemical Biology. 24(1), 35-45.
  • Yao XQ, Skjaerven L, Grant BJ. (2016) Rapid characterization of allosteric networks with ensemble normal mode analysis. J Phys Chem B. 120(33), 8276-88. DOI: 10.1021/acs.jpcb.6b019912016.
  • Skjaerven L, Jariwala S, Yao XQ, Grant BJ. (2016) Online interactive analysis of protein structure ensembles with Bio3D-web. Bioinformatics. 32(22), 3510-3512.
  • Yao XQ, Malik RU, Griggs NW, Skjaerven L, Traynor JR, Sivaramakrishnan S, Grant BJ. (2016) Dynamic coupling and allosteric networks in the alpha subunit of heterotrimeric G proteins. J Biol Chem. 291(9):4742-53. PMCID: 4813496.
  • Scarabelli G, Soppina V, Yao XQ, Atherton J, Moores CA, Verhey KJ, Grant BJ. (2015) Mapping the processivity determinants of the kinesin-3 motor domain. Biophys J. 109(8):1537-40. PMCID: 4624112.
  • Skjaerven L, Yao XQ, Scarabelli G, Grant BJ. (2014) Integrating protein structural dynamics and evolutionary analysis with Bio3D. BMC Bioinformatics. 15:399. PMCID: 4279791.
  • Scarabelli G, Grant BJ. (2014) Kinesin-5 allosteric inhibitors uncouple the dynamics of nucleotide, microtubule, and neck-linker binding sites. Biophys J. 107(9):2204-13. PMCID: 4223232.
  • Yao XQ, Grant BJ. (2013) Domain-opening and dynamic coupling in the alpha-subunit of heterotrimeric G proteins. Biophys J. 105(2):L08-10. PMCID: 3714883.
  • Scarabelli G, Grant BJ. (2013) Mapping the structural and dynamical features of kinesin motor domains. PLoS Comput Biol. 9(11):e1003329. PMCID: 3820509.
  • Grant BJ, Gheorghe DM, Zheng W, Alonso M, Huber G, Dlugosz M, McCammon JA, Cross RA. (2011) Electrostatically biased binding of kinesin to microtubules. PLoS Biol. 9(11):e1001207. PMCID: 3226556.
  • Grant BJ, Rodrigues AP, ElSawy KM, McCammon JA, Caves LS. (2006) Bio3D: An R package for the comparative analysis of protein structures. Bioinformatics. 2006;22(21):2695-6.