Kaihsu Tai

Summary

Affiliation: University of California
Country: USA

Publications

  1. ncbi Finite element simulations of acetylcholine diffusion in neuromuscular junctions
    Kaihsu Tai
    Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093, USA
    Biophys J 84:2234-41. 2003
  2. ncbi Molecular dynamics of acetylcholinesterase
    Tongye Shen
    Howard Hughes Medical Institute, Department of Chemistry and Biochemistry, Department of Pharmacology, and Department of Physics, University of California San Diego, La Jolla, California 92093 0365, USA
    Acc Chem Res 35:332-40. 2002
  3. ncbi Acetylcholinesterase: enhanced fluctuations and alternative routes to the active site in the complex with fasciculin-2
    Jennifer M Bui
    Howard Hughes Medical Institute, Department of Chemistry and Biochemistry, University of California, San Diego, 9500 Gilman Drive, La Jolla, California 92093 0365, USA
    J Am Chem Soc 126:7198-205. 2004
  4. ncbi Mechanism of acetylcholinesterase inhibition by fasciculin: a 5-ns molecular dynamics simulation
    Kaihsu Tai
    Howard Hughes Medical Institute and Department of Chemistry, University of California, San Diego, La Jolla, California 92093-0365, USA
    J Am Chem Soc 124:6153-61. 2002
  5. ncbi Nanosecond dynamics of the mouse acetylcholinesterase cys69-cys96 omega loop
    Jianxin Shi
    Department of Pharmacology, University of California, San Diego, La Jolla, California 92093 0636, USA
    J Biol Chem 278:30905-11. 2003
  6. ncbi Properties of water molecules in the active site gorge of acetylcholinesterase from computer simulation
    Richard H Henchman
    Howard Hughes Medical Institute, Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093 0365 USA
    Biophys J 82:2671-82. 2002
  7. ncbi BioSimGrid: towards a worldwide repository for biomolecular simulations
    Kaihsu Tai
    Department of Biochemistry, University of Oxford, Rex Richards Building, South Parks Road, Oxford OX1 3QU, UK
    Org Biomol Chem 2:3219-21. 2004
  8. ncbi Molecular dynamics simulation of the M2 helices within the nicotinic acetylcholine receptor transmembrane domain: structure and collective motions
    Andrew Hung
    Department of Biochemistry, University of Oxford, Oxford OX1 3QU, United Kingdom
    Biophys J 88:3321-33. 2005
  9. ncbi Three hydrolases and a transferase: comparative analysis of active-site dynamics via the BioSimGrid database
    Kaihsu Tai
    Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU, United Kingdom
    J Mol Graph Model 25:896-902. 2007
  10. ncbi Conformational sampling for the impatient
    Kaihsu Tai
    Department of Biochemistry, University of Oxford, Rex Richards Building, South Parks Road, Oxford OX1 3QU, UK
    Biophys Chem 107:213-20. 2004

Collaborators

Detail Information

Publications12

  1. ncbi Finite element simulations of acetylcholine diffusion in neuromuscular junctions
    Kaihsu Tai
    Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093, USA
    Biophys J 84:2234-41. 2003
    ..Ultimately, such models may provide useful insight on the functional implications of controlled changes in processes, suggesting therapies for neuromuscular diseases...
  2. ncbi Molecular dynamics of acetylcholinesterase
    Tongye Shen
    Howard Hughes Medical Institute, Department of Chemistry and Biochemistry, Department of Pharmacology, and Department of Physics, University of California San Diego, La Jolla, California 92093 0365, USA
    Acc Chem Res 35:332-40. 2002
    ..The most recent work points to the complex and spatially extensive nature of such motions and suggests possible modes of regulation of the activity of the enzyme...
  3. ncbi Acetylcholinesterase: enhanced fluctuations and alternative routes to the active site in the complex with fasciculin-2
    Jennifer M Bui
    Howard Hughes Medical Institute, Department of Chemistry and Biochemistry, University of California, San Diego, 9500 Gilman Drive, La Jolla, California 92093 0365, USA
    J Am Chem Soc 126:7198-205. 2004
    ..Fluctuations of part of the long omega loop (residues 69-96) are particularly enhanced. This loop forms one wall of the active site, and the enhanced fluctuations lead to additional routes of access to the active site...
  4. ncbi Mechanism of acetylcholinesterase inhibition by fasciculin: a 5-ns molecular dynamics simulation
    Kaihsu Tai
    Howard Hughes Medical Institute and Department of Chemistry, University of California, San Diego, La Jolla, California 92093-0365, USA
    J Am Chem Soc 124:6153-61. 2002
    ..Additional data from these simulations can be found at http://mccammon.ucsd.edu/...
  5. ncbi Nanosecond dynamics of the mouse acetylcholinesterase cys69-cys96 omega loop
    Jianxin Shi
    Department of Pharmacology, University of California, San Diego, La Jolla, California 92093 0636, USA
    J Biol Chem 278:30905-11. 2003
    ....
  6. ncbi Properties of water molecules in the active site gorge of acetylcholinesterase from computer simulation
    Richard H Henchman
    Howard Hughes Medical Institute, Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093 0365 USA
    Biophys J 82:2671-82. 2002
    ..These properties include fluctuations in the population of gorge waters, moderate disorder and mobility of water in the middle and entrance to the gorge, reduced water hydrogen-bonding ability, and transient cavities in the gorge...
  7. ncbi BioSimGrid: towards a worldwide repository for biomolecular simulations
    Kaihsu Tai
    Department of Biochemistry, University of Oxford, Rex Richards Building, South Parks Road, Oxford OX1 3QU, UK
    Org Biomol Chem 2:3219-21. 2004
    ..We describe the implementation details: architecture, data schema, deposition, and analysis modules. We encourage the simulation community to explore BioSimGrid and work towards a common trajectory exchange format...
  8. ncbi Molecular dynamics simulation of the M2 helices within the nicotinic acetylcholine receptor transmembrane domain: structure and collective motions
    Andrew Hung
    Department of Biochemistry, University of Oxford, Oxford OX1 3QU, United Kingdom
    Biophys J 88:3321-33. 2005
    ..Normal mode analyses using the anisotropic network model reveal collective motions similar to those identified by principal components analyses...
  9. ncbi Three hydrolases and a transferase: comparative analysis of active-site dynamics via the BioSimGrid database
    Kaihsu Tai
    Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU, United Kingdom
    J Mol Graph Model 25:896-902. 2007
    ..Overall, these results demonstrate the potential of a comparative MD approach to analysis of enzyme function. This approach could be extended to a wider range of enzymes using current high throughput MD simulation and database methods...
  10. ncbi Conformational sampling for the impatient
    Kaihsu Tai
    Department of Biochemistry, University of Oxford, Rex Richards Building, South Parks Road, Oxford OX1 3QU, UK
    Biophys Chem 107:213-20. 2004
    ..Four methods (namely: RESPA, replica-exchange molecular dynamics, CONCOORD and Gaussian network method) are readily applicable for biomolecular systems...
  11. ncbi The alpha7 nicotinic acetylcholine receptor: molecular modelling, electrostatics, and energetics
    Shiva Amiri
    Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU, UK
    Mol Membr Biol 22:151-62. 2005
    ..These studies illustrate how molecular models of members of the nicotinic receptor superfamily of channels may be used to study structure-function relationships...
  12. ncbi Grid computing and biomolecular simulation
    Christopher J Woods
    School of Chemistry, University of Southampton, Southampton, UK
    Philos Transact A Math Phys Eng Sci 363:2017-35. 2005
    ..In the second, the rationale and design of a database of biomolecular simulation trajectories is described. Both applications illustrate the increasingly important role modern computational methods are playing in the life sciences...