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

PhD, University of California, 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.

1978 Dreyfus Teacher-Scholar
1977 Yale University: Junior Faculty Fellow
1976 Alfred P. Sloan Fellow
1971 UCLA: Award for best PhD thesis
1969 Kodak Fellow

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

09/01/2009 - 08/31/2012 (PI)
NIH/National Institute of General Medical Sciences


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.

iCite Analysis       Copy PMIDs To Clipboard

  1. Jewett AI, Stelter D, Lambert J, Saladi SM, Roscioni OM, Ricci M, Autin L, Maritan M, Bashusqeh SM, Keyes T, Dame RT, Shea JE, Jensen GJ, Goodsell DS. Moltemplate: A Tool for Coarse-Grained Modeling of Complex Biological Matter and Soft Condensed Matter Physics. J Mol Biol. 2021 05 28; 433(11):166841. PMID: 33539886; PMCID: PMC8119336; DOI: 10.1016/j.jmb.2021.166841;
  2. Stelter D, Keyes T. Simulation of fluid/gel phase equilibrium in lipid vesicles. Soft Matter. 2019 Oct 28; 15(40):8102-8112. PMID: 31588466
  3. Xu F, Bandara A, Akiyama H, Eshaghi B, Stelter D, Keyes T, Straub JE, Gummuluru S, Reinhard BM. Membrane-wrapped nanoparticles probe divergent roles of GM3 and phosphatidylserine in lipid-mediated viral entry pathways. Proc Natl Acad Sci U S A. 2018 09 25; 115(39):E9041-E9050.View Related Profiles. PMID: 30190430; PMCID: PMC6166840; DOI: 10.1073/pnas.1804292115;
  4. Stelter D, Keyes T. Lipid Packing in Lipid-Wrapped Nanoparticles. J Phys Chem B. 2018 07 05; 122(26):6755-6762. PMID: 29856621
  5. Feizpour A, Stelter D, Wong C, Akiyama H, Gummuluru S, Keyes T, Reinhard BM. Membrane Fluidity Sensing on the Single Virus Particle Level with Plasmonic Nanoparticle Transducers. ACS Sens. 2017 Oct 27; 2(10):1415-1423.View Related Profiles. PMID: 28933537; PMCID: PMC5781257; DOI: 10.1021/acssensors.7b00226;
  6. Stelter D, Keyes T. Enhanced Sampling of Phase Transitions in Coarse-Grained Lipid Bilayers. J Phys Chem B. 2017 06 15; 121(23):5770-5780. PMID: 28530813
  7. 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;
  8. 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;
  9. 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;
  10. 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;
Showing 10 of 46 results. Show More

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

Bar chart showing 46 publications over 20 distinct years, with a maximum of 5 publications in 2015


In addition to these self-described keywords below, a list of MeSH based concepts is available here.

Contact for Mentoring:

590 Commonwealth Ave
Boston MA 02215
Google Map

(617) 353-6466 (fax)

Keyes's Networks
Click the "See All" links for more information and interactive visualizations
Similar People
Same Department