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    Head-Gordon, Teresa Lyn

    TitleBiochemist Faculty
    SchoolLawrence Berkeley National Lab
    DepartmentChemical Sciences
    Address1 Cyclotron Road
    Berkeley CA 94720
    Phone510/666-2744
    vCardDownload vCard

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      Publications listed below are automatically derived from MEDLINE/PubMed and other sources, which might result in incorrect or missing publications. Researchers can login to make corrections and additions, or contact us for help.
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      1. Belsare S, Pattni V, Heyden M, Head-Gordon T. Solvent Entropy Contributions to Catalytic Activity in Designed and Optimized Kemp Eliminases. J Phys Chem B. 2017 Sep 12. PMID: 28899094.
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      2. Sasmal S, Lincoff J, Head-Gordon T. Effect of a Paramagnetic Spin Label on the Intrinsically Disordered Peptide Ensemble of Amyloid-ß. Biophys J. 2017 Sep 05; 113(5):1002-1011. PMID: 28877484.
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      3. Jurrus E, Engel D, Star K, Monson K, Brandi J, Felberg LE, Brookes DH, Wilson L, Chen J, Liles K, Chun M, Li P, Gohara DW, Dolinsky T, Konecny R, Koes DR, Nielsen JE, Head-Gordon T, Geng W, Krasny R, Wei GW, Holst MJ, McCammon JA, Baker NA. Improvements to the APBS biomolecular solvation software suite. Protein Sci. 2017 Aug 24. PMID: 28836357.
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      4. Wang LP, McKiernan KA, Gomes J, Beauchamp KA, Head-Gordon T, Rice JE, Swope WC, Martínez TJ, Pande VS. Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15. J Phys Chem B. 2017 Apr 27; 121(16):4023-4039. PMID: 28306259.
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      5. Carr AC, Felberg LE, Piunova VA, Rice JE, Head-Gordon T, Swope WC. Effect of Hydrophobic Core Topology and Composition on the Structure and Kinetics of Star Polymers: A Molecular Dynamics Study. J Phys Chem B. 2017 Apr 06; 121(13):2902-2918. PMID: 28290691.
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      6. Vitale V, Dziedzic J, Albaugh A, Niklasson AM, Head-Gordon T, Skylaris CK. Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory. J Chem Phys. 2017 Mar 28; 146(12):124115. PMID: 28388116.
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      7. Esser A, Belsare S, Marx D, Head-Gordon T. Mode specific THz spectra of solvated amino acids using the AMOEBA polarizable force field. Phys Chem Chem Phys. 2017 Feb 15; 19(7):5579-5590. PMID: 28165073.
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      8. Ruiz Pestana L, Kolluri K, Head-Gordon T, Lammers LN. Direct Exchange Mechanism for Interlayer Ions in Non-Swelling Clays. Environ Sci Technol. 2017 Jan 03; 51(1):393-400. PMID: 27997121.
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      9. Mardirossian N, Ruiz Pestana L, Womack JC, Skylaris CK, Head-Gordon T, Head-Gordon M. Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals. J Phys Chem Lett. 2017 Jan 05; 8(1):35-40. PMID: 27936759.
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      10. Sasmal S, Schwierz N, Head-Gordon T. Mechanism of Nucleation and Growth of Aß40 Fibrils from All-Atom and Coarse-Grained Simulations. J Phys Chem B. 2016 Dec 01; 120(47):12088-12097. PMID: 27806205.
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      11. Lincoff J, Sasmal S, Head-Gordon T. Comparing generalized ensemble methods for sampling of systems with many degrees of freedom. J Chem Phys. 2016 Nov 07; 145(17):174107. PMID: 27825215.
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      12. Felberg LE, Brookes DH, Yap EH, Jurrus E, Baker NA, Head-Gordon T. PB-AM: An open-source, fully analytical linear poisson-boltzmann solver. J Comput Chem. 2017 Jun 05; 38(15):1275-1282. PMID: 27804145.
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      13. Mao Y, Demerdash O, Head-Gordon M, Head-Gordon T. Assessing Ion-Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations. J Chem Theory Comput. 2016 Nov 08; 12(11):5422-5437. PMID: 27709939.
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      14. Dziedzic J, Mao Y, Shao Y, Ponder J, Head-Gordon T, Head-Gordon M, Skylaris CK. TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field. J Chem Phys. 2016 Sep 28; 145(12):124106. PMID: 27782640.
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      15. Albaugh A, Boateng HA, Bradshaw RT, Demerdash ON, Dziedzic J, Mao Y, Margul DT, Swails J, Zeng Q, Case DA, Eastman P, Wang LP, Essex JW, Head-Gordon M, Pande VS, Ponder JW, Shao Y, Skylaris CK, Todorov IT, Tuckerman ME, Head-Gordon T. Advanced Potential Energy Surfaces for Molecular Simulation. J Phys Chem B. 2016 Sep 22; 120(37):9811-32. PMID: 27513316.
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      16. Mao Y, Horn PR, Mardirossian N, Head-Gordon T, Skylaris CK, Head-Gordon M. Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation. J Chem Phys. 2016 Jul 28; 145(4):044109. PMID: 27475350.
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      17. Demerdash O, Head-Gordon T. Convergence of the Many-Body Expansion for Energy and Forces for Classical Polarizable Models in the Condensed Phase. J Chem Theory Comput. 2016 Aug 09; 12(8):3884-93. PMID: 27405002.
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      18. Bhowmick A, Brookes DH, Yost SR, Dyson HJ, Forman-Kay JD, Gunter D, Head-Gordon M, Hura GL, Pande VS, Wemmer DE, Wright PE, Head-Gordon T. Finding Our Way in the Dark Proteome. J Am Chem Soc. 2016 Aug 10; 138(31):9730-42. PMID: 27387657.
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      19. Bhowmick A, Sharma SC, Honma H, Head-Gordon T. The role of side chain entropy and mutual information for improving the de novo design of Kemp eliminases KE07 and KE70. Phys Chem Chem Phys. 2016 Jul 28; 18(28):19386-96. PMID: 27374812.
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      20. Brookes DH, Head-Gordon T. Experimental Inferential Structure Determination of Ensembles for Intrinsically Disordered Proteins. J Am Chem Soc. 2016 Apr 06; 138(13):4530-8. PMID: 26967199.
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      21. Albaugh A, Demerdash O, Head-Gordon T. An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction. J Chem Phys. 2015 Nov 07; 143(17):174104. PMID: 26547155.
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      22. Sharma SC, Armand T, Ball KA, Chen A, Pelton JG, Wemmer DE, Head-Gordon T. A facile method for expression and purification of (15)N isotope-labeled human Alzheimer's ß-amyloid peptides from E. coli for NMR-based structural analysis. Protein Expr Purif. 2015 Dec; 116:82-9. PMID: 26231074.
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      23. Brookes DH, Head-Gordon T. Family of Oxygen-Oxygen Radial Distribution Functions for Water. J Phys Chem Lett. 2015 Aug 06; 6(15):2938-43. PMID: 26267185.
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      24. Head-Gordon T. 158 Statistical fluctuations, dynamics, and de novo enzyme catalysis. J Biomol Struct Dyn. 2015; 33 Suppl 1:101-2. PMID: 26103367.
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      25. Bhowmick A, Head-Gordon T. A monte carlo method for generating side chain structural ensembles. Structure. 2015 Jan 06; 23(1):44-55. PMID: 25482539.
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      26. Yedvabny E, Nerenberg PS, So C, Head-Gordon T. Disordered structural ensembles of vasopressin and oxytocin and their mutants. J Phys Chem B. 2015 Jan 22; 119(3):896-905. PMID: 25231121.
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      27. Felberg LE, Brookes DH, Head-Gordon T, Rice JE, Swope WC. Role of hydrophilicity and length of diblock arms for determining star polymer physical properties. J Phys Chem B. 2015 Jan 22; 119(3):944-57. PMID: 25254622.
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      28. Head-Gordon T, Rice J. Tribute to William C. Swope. J Phys Chem B. 2014 Jun 19; 118(24):6357-9. PMID: 24945854.
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      29. Ball KA, Wemmer DE, Head-Gordon T. Comparison of structure determination methods for intrinsically disordered amyloid-ß peptides. J Phys Chem B. 2014 Jun 19; 118(24):6405-16. PMID: 24410358; PMCID: PMC4066902.
      30. Demerdash O, Yap EH, Head-Gordon T. Advanced potential energy surfaces for condensed phase simulation. Annu Rev Phys Chem. 2014; 65:149-74. PMID: 24328448.
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      31. Vazin T, Ball KA, Lu H, Park H, Ataeijannati Y, Head-Gordon T, Poo MM, Schaffer DV. Efficient derivation of cortical glutamatergic neurons from human pluripotent stem cells: a model system to study neurotoxicity in Alzheimer's disease. Neurobiol Dis. 2014 Feb; 62:62-72. PMID: 24055772; PMCID: PMC4122237.
      32. Liguori N, Nerenberg PS, Head-Gordon T. Embedding Aß42 in heterogeneous membranes depends on cholesterol asymmetries. Biophys J. 2013 Aug 20; 105(4):899-910. PMID: 23972842; PMCID: PMC3752101.
      33. Wang LP, Head-Gordon T, Ponder JW, Ren P, Chodera JD, Eastman PK, Martinez TJ, Pande VS. Systematic improvement of a classical molecular model of water. J Phys Chem B. 2013 Aug 29; 117(34):9956-72. PMID: 23750713; PMCID: PMC3770532.
      34. Ball KA, Phillips AH, Wemmer DE, Head-Gordon T. Differences in ß-strand populations of monomeric Aß40 and Aß42. Biophys J. 2013 Jun 18; 104(12):2714-24. PMID: 23790380; PMCID: PMC3686344.
      35. Yap EH, Head-Gordon T. Calculating the Bimolecular Rate of Protein-Protein Association with Interacting Crowders. J Chem Theory Comput. 2013 May 14; 9(5):2481-9. PMID: 26583736.
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      36. Wales DJ, Head-Gordon T. Evolution of the potential energy landscape with static pulling force for two model proteins. J Phys Chem B. 2012 Jul 26; 116(29):8394-411. PMID: 22432920.
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      37. Head-Gordon T, Lynden-Bell RM, Dowdle JR, Rossky PJ. Predicting cavity formation free energy: how far is the Gaussian approximation valid? Phys Chem Chem Phys. 2012 May 21; 14(19):6996-7004. PMID: 22495173.
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      38. Nerenberg PS, Jo B, So C, Tripathy A, Head-Gordon T. Optimizing solute-water van der Waals interactions to reproduce solvation free energies. J Phys Chem B. 2012 Apr 19; 116(15):4524-34. PMID: 22443635.
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      39. Lambrecht DS, Clark GN, Head-Gordon T, Head-Gordon M. Exploring the rich energy landscape of sulfate-water clusters SO4(2-) (H2O)(n=3-7): an electronic structure approach. J Phys Chem A. 2011 Oct 20; 115(41):11438-54. PMID: 21888323.
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      40. Ball KA, Phillips AH, Nerenberg PS, Fawzi NL, Wemmer DE, Head-Gordon T. Homogeneous and heterogeneous tertiary structure ensembles of amyloid-ß peptides. Biochemistry. 2011 Sep 06; 50(35):7612-28. PMID: 21797254; PMCID: PMC3474852.
      41. Peng C, Head-Gordon T. The dynamical mechanism of auto-inhibition of AMP-activated protein kinase. PLoS Comput Biol. 2011 Jul; 7(7):e1002082. PMID: 21814500; PMCID: PMC3140967.
      42. Lambrecht DS, Clark GN, Head-Gordon T, Head-Gordon M. Simulated photoelectron spectra of the cyanide-water anion via quasiclassical molecular dynamics. J Phys Chem A. 2011 Jun 16; 115(23):5928-35. PMID: 21405045.
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      43. Nerenberg PS, Head-Gordon T. Optimizing Protein-Solvent Force Fields to Reproduce Intrinsic Conformational Preferences of Model Peptides. J Chem Theory Comput. 2011 Apr 12; 7(4):1220-30. PMID: 26606367.
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      44. Lynden-Bell RM, Giovambattista N, Debenedetti PG, Head-Gordon T, Rossky PJ. Hydrogen bond strength and network structure effects on hydration of non-polar molecules. Phys Chem Chem Phys. 2011 Feb 21; 13(7):2748-57. PMID: 21152590.
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      45. Lin MS, Head-Gordon T. Reliable protein structure refinement using a physical energy function. J Comput Chem. 2011 Mar; 32(4):709-17. PMID: 20925085.
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      46. Kohn JE, Afonine PV, Ruscio JZ, Adams PD, Head-Gordon T. Evidence of functional protein dynamics from X-ray crystallographic ensembles. PLoS Comput Biol. 2010 Aug 26; 6(8). PMID: 20865158; PMCID: PMC2928775.
      47. Clark GN, Hura GL, Teixeira J, Soper AK, Head-Gordon T. Small-angle scattering and the structure of ambient liquid water. Proc Natl Acad Sci U S A. 2010 Aug 10; 107(32):14003-7. PMID: 20647388; PMCID: PMC2922569.
      48. Sodt AJ, Head-Gordon T. Driving forces for transmembrane alpha-helix oligomerization. Biophys J. 2010 Jul 07; 99(1):227-37. PMID: 20655851; PMCID: PMC2895374.
      49. Yap EH, Head-Gordon T. A New and Efficient Poisson-Boltzmann Solver for Interaction of Multiple Proteins. J Chem Theory Comput. 2010 Jun 17; 6(7):2214-2224. PMID: 20711494.
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      50. Sodt AJ, Head-Gordon T. An implicit solvent coarse-grained lipid model with correct stress profile. J Chem Phys. 2010 May 28; 132(20):205103. PMID: 20515115; PMCID: PMC2887916.
      51. Peng C, Zhang L, Head-Gordon T. Instantaneous normal modes as an unforced reaction coordinate for protein conformational transitions. Biophys J. 2010 May 19; 98(10):2356-64. PMID: 20483345; PMCID: PMC2872262.
      52. Soper AK, Teixeira J, Head-Gordon T. Is ambient water inhomogeneous on the nanometer-length scale? Proc Natl Acad Sci U S A. 2010 Mar 23; 107(12):E44; author reply E45. PMID: 20220097; PMCID: PMC2851810.
      53. Ponder JW, Wu C, Ren P, Pande VS, Chodera JD, Schnieders MJ, Haque I, Mobley DL, Lambrecht DS, DiStasio RA, Head-Gordon M, Clark GN, Johnson ME, Head-Gordon T. Current status of the AMOEBA polarizable force field. J Phys Chem B. 2010 Mar 04; 114(8):2549-64. PMID: 20136072; PMCID: PMC2918242.
      54. Ruscio JZ, Fawzi NL, Head-Gordon T. How hot? Systematic convergence of the replica exchange method using multiple reservoirs. J Comput Chem. 2010 Feb; 31(3):620-7. PMID: 19554556.
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      55. Malardier-Jugroot C, Bowron DT, Soper AK, Johnson ME, Head-Gordon T. Structure and water dynamics of aqueous peptide solutions in the presence of co-solvents. Phys Chem Chem Phys. 2010 Jan 14; 12(2):382-92. PMID: 20023816.
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      56. Johnson ME, Malardier-Jugroot C, Head-Gordon T. Effects of co-solvents on peptide hydration water structure and dynamics. Phys Chem Chem Phys. 2010 Jan 14; 12(2):393-405. PMID: 20023817.
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      57. Ruscio JZ, Kohn JE, Ball KA, Head-Gordon T. The influence of protein dynamics on the success of computational enzyme design. J Am Chem Soc. 2009 Oct 07; 131(39):14111-5. PMID: 19788332; PMCID: PMC2918245.
      58. Johnson ME, Head-Gordon T. Assessing thermodynamic-dynamic relationships for waterlike liquids. J Chem Phys. 2009 Jun 07; 130(21):214510. PMID: 19508079.
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      59. Johnson ME, Malardier-Jugroot C, Murarka RK, Head-Gordon T. Hydration water dynamics near biological interfaces. J Phys Chem B. 2009 Apr 02; 113(13):4082-92. PMID: 19425247.
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      60. Fawzi NL, Yap EH, Okabe Y, Kohlstedt KL, Brown SP, Head-Gordon T. Contrasting disease and nondisease protein aggregation by molecular simulation. Acc Chem Res. 2008 Aug; 41(8):1037-47. PMID: 18646868; PMCID: PMC2895938.
      61. Malardier-Jugroot C, Johnson ME, Murarka RK, Head-Gordon T. Aqueous peptides as experimental models for hydration water dynamics near protein surfaces. Phys Chem Chem Phys. 2008 Aug 28; 10(32):4903-8. PMID: 18688534.
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      62. Fawzi NL, Phillips AH, Ruscio JZ, Doucleff M, Wemmer DE, Head-Gordon T. Structure and dynamics of the Abeta(21-30) peptide from the interplay of NMR experiments and molecular simulations. J Am Chem Soc. 2008 May 14; 130(19):6145-58. PMID: 18412346; PMCID: PMC3474854.
      63. Head-Gordon T, Lynden-Bell RM. Hydrophobic solvation of Gay-Berne particles in modified water models. J Chem Phys. 2008 Mar 14; 128(10):104506. PMID: 18345905.
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      64. Lin MS, Head-Gordon T. Improved Energy Selection of Nativelike Protein Loops from Loop Decoys. J Chem Theory Comput. 2008 Mar; 4(3):515-21. PMID: 26620791.
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      65. Yap EH, Fawzi NL, Head-Gordon T. A coarse-grained alpha-carbon protein model with anisotropic hydrogen-bonding. Proteins. 2008 Feb 15; 70(3):626-38. PMID: 17879350; PMCID: PMC3474853.
      66. Murarka RK, Head-Gordon T. Dielectric relaxation of aqueous solutions of hydrophilic versus amphiphilic peptides. J Phys Chem B. 2008 Jan 10; 112(1):179-86. PMID: 18069810.
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      67. Fawzi NL, Kohlstedt KL, Okabe Y, Head-Gordon T. Protofibril assemblies of the arctic, Dutch, and Flemish mutants of the Alzheimer's Abeta1-40 peptide. Biophys J. 2008 Mar 15; 94(6):2007-16. PMID: 18032553; PMCID: PMC2257882.
      68. Murarka RK, Head-Gordon T. Single particle and collective hydration dynamics for hydrophobic and hydrophilic peptides. J Chem Phys. 2007 Jun 07; 126(21):215101. PMID: 17567218.
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      69. Lin MS, Fawzi NL, Head-Gordon T. Hydrophobic potential of mean force as a solvation function for protein structure prediction. Structure. 2007 Jun; 15(6):727-40. PMID: 17562319.
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      70. Johnson ME, Head-Gordon T, Louis AA. Representability problems for coarse-grained water potentials. J Chem Phys. 2007 Apr 14; 126(14):144509. PMID: 17444725.
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      71. Malardier-Jugroot C, Head-Gordon T. Separable cooperative and localized translational motions of water confined by a chemically heterogeneous environment. Phys Chem Chem Phys. 2007 Apr 28; 9(16):1962-71. PMID: 17431524.
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      72. Head-Gordon T, Rick SW. Consequences of chain networks on thermodynamic, dielectric and structural properties for liquid water. Phys Chem Chem Phys. 2007 Jan 07; 9(1):83-91. PMID: 17164889.
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      73. Fawzi NL, Okabe Y, Yap EH, Head-Gordon T. Determining the critical nucleus and mechanism of fibril elongation of the Alzheimer's Abeta(1-40) peptide. J Mol Biol. 2007 Jan 12; 365(2):535-50. PMID: 17070840; PMCID: PMC2674024.
      74. Head-Gordon T, Johnson ME. Tetrahedral structure or chains for liquid water. Proc Natl Acad Sci U S A. 2006 May 23; 103(21):7973-7. PMID: 16698934; PMCID: PMC1472414.
      75. Lotan I, Head-Gordon T. An Analytical Electrostatic Model for Salt Screened Interactions between Multiple Proteins. J Chem Theory Comput. 2006 May; 2(3):541-55. PMID: 26626662.
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      76. Marianayagam NJ, Fawzi NL, Head-Gordon T. Protein folding by distributed computing and the denatured state ensemble. Proc Natl Acad Sci U S A. 2005 Nov 15; 102(46):16684-9. PMID: 16267133; PMCID: PMC1283817.
      77. Russo D, Murarka RK, Copley JR, Head-Gordon T. Molecular view of water dynamics near model peptides. J Phys Chem B. 2005 Jul 07; 109(26):12966-75. PMID: 16852609; PMCID: PMC2684815.
      78. Fawzi NL, Chubukov V, Clark LA, Brown S, Head-Gordon T. Influence of denatured and intermediate states of folding on protein aggregation. Protein Sci. 2005 Apr; 14(4):993-1003. PMID: 15772307; PMCID: PMC2253448.
      79. Horn HW, Swope WC, Pitera JW, Madura JD, Dick TJ, Hura GL, Head-Gordon T. Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew. J Chem Phys. 2004 May 22; 120(20):9665-78. PMID: 15267980.
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      80. Brown S, Head-Gordon T. Intermediates and the folding of proteins L and G. Protein Sci. 2004 Apr; 13(4):958-70. PMID: 15044729; PMCID: PMC2280051.
      81. Russo D, Hura G, Head-Gordon T. Hydration dynamics near a model protein surface. Biophys J. 2004 Mar; 86(3):1852-62. PMID: 14990511; PMCID: PMC1304019.
      82. Brown S, Fawzi NJ, Head-Gordon T. Coarse-grained sequences for protein folding and design. Proc Natl Acad Sci U S A. 2003 Sep 16; 100(19):10712-7. PMID: 12963815; PMCID: PMC196869.
      83. Head-Gordon T, Brown S. Minimalist models for protein folding and design. Curr Opin Struct Biol. 2003 Apr; 13(2):160-7. PMID: 12727508.
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      84. Brown S, Head-Gordon T. Cool walking: a new Markov chain Monte Carlo sampling method. J Comput Chem. 2003 Jan 15; 24(1):68-76. PMID: 12483676.
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      85. Head-Gordon T, Hura G. Water structure from scattering experiments and simulation. Chem Rev. 2002 Aug; 102(8):2651-70. PMID: 12175263.
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      86. Sorenson JM, Head-Gordon T. Toward minimalist models of larger proteins: a ubiquitin-like protein. Proteins. 2002 Mar 01; 46(4):368-79. PMID: 11835512.
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      87. Zhong S, Dadarlat VM, Glaeser RM, Head-Gordon T, Downing KH. Modeling chemical bonding effects for protein electron crystallography: the transferable fragmental electrostatic potential (TFESP) method. Acta Crystallogr A. 2002 Mar; 58(Pt 2):162-70. PMID: 11832586.
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      88. Crivelli S, Eskow E, Bader B, Lamberti V, Byrd R, Schnabel R, Head-Gordon T. A physical approach to protein structure prediction. Biophys J. 2002 Jan; 82(1 Pt 1):36-49. PMID: 11751294; PMCID: PMC1302447.
      89. Sorenson JM, Head-Gordon T. Protein engineering study of protein L by simulation. J Comput Biol. 2002; 9(1):35-54. PMID: 11911794.
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      90. Crivelli S, Byrd R, Eskow E, Schnabe R, Yu R, Philip TM, Head-Gordon T. A global optimization strategy for predicting alpha-helical protein tertiary structure. Comput Chem. 2000 May; 24(3-4):489-97. PMID: 10816018.
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      91. Sorenson JM, Head-Gordon T. Matching simulation and experiment: a new simplified model for simulating protein folding. J Comput Biol. 2000; 7(3-4):469-81. PMID: 11108474.
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      92. Sorenson JM, Head-Gordon T. Redesigning the hydrophobic core of a model beta-sheet protein: destabilizing traps through a threading approach. Proteins. 1999 Dec 01; 37(4):582-91. PMID: 10651274.
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      93. Chang S, Head-Gordon T, Glaeser RM, Downing KH. Chemical bonding effects in the determination of protein structures by electron crystallography. Acta Crystallogr A. 1999 Mar 01; 55 ( Pt 2 Pt 2):305-13. PMID: 10927261.
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      94. Pertsemlidis A, Soper AK, Sorenson JM, Head-Gordon T. Evidence for microscopic, long-range hydration forces for a hydrophobic amino acid. Proc Natl Acad Sci U S A. 1999 Jan 19; 96(2):481-6. PMID: 9892659; PMCID: PMC15162.
      95. Sorenson JM, Head-Gordon T. The importance of hydration for the kinetics and thermodynamics of protein folding: simplified lattice models. Fold Des. 1998; 3(6):523-34. PMID: 9889163.
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      96. Head-Gordon T, Sorenson JM, Pertsemlidis A, Glaeser RM. Differences in hydration structure near hydrophobic and hydrophilic amino acids. Biophys J. 1997 Oct; 73(4):2106-15. PMID: 9336206; PMCID: PMC1181111.
      97. Pertsemlidis A, Saxena AM, Soper AK, Head-Gordon T, Glaeser RM. Direct evidence for modified solvent structure within the hydration shell of a hydrophobic amino acid. Proc Natl Acad Sci U S A. 1996 Oct 01; 93(20):10769-74. PMID: 8855255; PMCID: PMC38230.
      98. Head-Gordon T. Is water structure around hydrophobic groups clathrate-like? Proc Natl Acad Sci U S A. 1995 Aug 29; 92(18):8308-12. PMID: 11607575; PMCID: PMC41146.
      99. Head-Gordon T, Stillinger FH, Wright MH, Gay DM. Poly(L-alanine) as a universal reference material for understanding protein energies and structures. Proc Natl Acad Sci U S A. 1992 Dec 01; 89(23):11513-7. PMID: 1454840; PMCID: PMC50582.
      100. Head-Gordon T, Stillinger FH, Arrecis J. A strategy for finding classes of minima on a hypersurface: implications for approaches to the protein folding problem. Proc Natl Acad Sci U S A. 1991 Dec 15; 88(24):11076-80. PMID: 1763023; PMCID: PMC53076.
      101. Head-Gordon T, Brooks CL. Virtual rigid body dynamics. Biopolymers. 1991 Jan; 31(1):77-100. PMID: 2025686.
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