Tom Keyes, PhD
Professor
Boston University College of Arts and Sciences
Dept of Chemistry

PhD, University of California at Los Angeles



Tom Keyes studies biomolecules and water using fundamental statistical mechanics and computer simulation, simultaneously developing algorithms for fast and efficient sampling of large systems. A passionate believer in “small science,” he keeps his research group small and informal and is involved in the details of his student’s research on a daily basis.

The Keyes Group pursues theoretical and computational biophysical chemistry. Collaborators include Professor Keyes’ postdoctoral advisor, Prof. Irwin Oppenheim (MIT), who visits every Thursday. Some current projects are:

-Creating replica exchange STMD for CHARMM and applying it to computationally challenging systems (application to checkpoint kinase with Alvaro Monteiro, University of South Florida).

-Energy landscape theory of chaperonin-assisted protein folding.

-Developing and applying the POLIR potential for aqueous spectroscopy and solvation (with Christian Burnham, University of Houston).

-Describing proteins, viruses and other nanostructures with coarse-grained, multiscale equations of motion (with Peter Ortoleva, Center for Cell and Virus Theory, Indiana University).

-Developing the idea that classical “electrostatic bonds” based on polarization energy can treat some ligand-protein formerly considered to require quantum mechanics.

Techniques & Resources: BU has superb computational resources, coordinated through the Center for Computational Science, of which Professor Keyes is a member. The Keyes Group is one of the most extensive users of supercomputer time.


Combining Novel Simulation Methods and Nucleation Theory to Uncover the Secrets of Gas Hydrates
09/01/2012 - 11/30/2015 (PI)
Department of Energy
DE-SC0008810

RESTMD-CHARMM SIMULATION OF THE CHK2/PP2A INTERACTION IN DNA REPAIR
09/01/2009 - 08/31/2012 (PI)
NIH/National Institute of General Medica
5F31GM086166-03




Yr Title Project-Sub Proj Pubs
Publications listed below are automatically derived from MEDLINE/PubMed and other sources, which might result in incorrect or missing publications. Faculty can login to make corrections and additions.

  1. Stelter D, Keyes T. Enhanced Sampling of Phase Transitions in Coarse-Grained Lipid Bilayers. J Phys Chem B. 2017 Jun 15; 121(23):5770-5780. PMID: 28530813.
  2. Malolepsza E, Keyes T. Pathways through Equilibrated States with Coexisting Phases for Gas Hydrate Formation. J Phys Chem B. 2015 Dec 31; 119(52):15857-65. PMID: 26624929; DOI: 10.1021/acs.jpcb.5b06832;.
  3. Malolepsza E, Keyes T. Water Freezing and Ice Melting. J Chem Theory Comput. 2015 Dec 08; 11(12):5613-23. PMID: 26642983; DOI: 10.1021/acs.jctc.5b00637;.
  4. Malolepsza E, Secor M, Keyes T. Isobaric Molecular Dynamics Version of the Generalized Replica Exchange Method (gREM): Liquid-Vapor Equilibrium. J Phys Chem B. 2015 Oct 22; 119(42):13379-84. PMID: 26398582; DOI: 10.1021/acs.jpcb.5b07614;.
  5. Malolepsza E, Kim J, Keyes T. Entropic Description of Gas Hydrate Ice-Liquid Equilibrium via Enhanced Sampling of Coexisting Phases. Phys Rev Lett. 2015 May 01; 114(17):170601. PMID: 25978217; DOI: 10.1103/PhysRevLett.114.170601;.
  6. Ozer G, Keyes T. Classical Description of the Vibrational Spectroscopy, Structure, and Electrostatics of the Halide Solvation Shell with the POLIR Potential. J Phys Chem B. 2015 Jul 23; 119(29):9312-8. PMID: 25640952; DOI: 10.1021/jp509907v;.
  7. Ozer G, Keyes T, Quirk S, Hernandez R. Multiple branched adaptive steered molecular dynamics. J Chem Phys. 2014 Aug 14; 141(6):064101. PMID: 25134545; DOI: 10.1063/1.4891807;.
  8. Cho WJ, Kim J, Lee J, Keyes T, Straub JE, Kim KS. Limit of metastability for liquid and vapor phases of water. Phys Rev Lett. 2014 Apr 18; 112(15):157802.View Related Profiles. PMID: 24785073.
  9. Ortoleva PJ, Keyes T, Tuckerman M. Macromolecular systems understood through multiscale and enhanced sampling techniques. J Phys Chem B. 2012 Jul 26; 116(29):8335-6. PMID: 22831487; DOI: 10.1021/jp304524b;.
  10. Kim J, Straub JE, Keyes T. Replica exchange statistical temperature molecular dynamics algorithm. J Phys Chem B. 2012 Jul 26; 116(29):8646-53.View Related Profiles. PMID: 22540354; DOI: 10.1021/jp300366j;.
Showing 10 of 41 results. Show More

This graph shows the total number of publications by year, by first, middle/unknown, or last author.

Bar chart showing 41 publications over 17 distinct years, with a maximum of 5 publications in 2015

YearPublications
19991
20001
20011
20024
20031
20042
20052
20064
20074
20081
20093
20103
20114
20122
20142
20155
20171
Contact for Mentoring:


590 Commonwealth Ave
Boston MA 02215
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(617) 353-6466 (fax)

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