Head-Gordon, Teresa - University of California, Berkeley - Chemical & Biomolecular Engineering

个人简介

1979-1983 B.S., Case Western Reserve University, Cleveland, OH, Chemistry 1984-1989 Ph.D., Carnegie Mellon University, Pittsburgh, PA, Theoretical Chemistry

研究领域

Computation, theory, and experiment in the areas of chemistry, materials, and biophysics with topics ranging from molecular interactions, statistical mechanical sampling, molecular liquids, solvation, protein engineering, and catalysis.

近期论文

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L. R. Pestana, K. Kolluri, T. Head-Gordon, and L. Nielsen Lammers (2017). Direct exchange mechanism for interlayer ions in non-swelling clays. Environmental Science & Technology, 51(1), 393-400 [link] N. Mardirossian, L. Ruiz Pestana, J. C. Womack, C.-K. Skylaris, T. Head-Gordon, M. Head-Gordon (2017). On the use of the rVV10 nonlocal correlation functional in the B97M-V density functional. J. Phys. Chem. Lett. 8 (1), 35–40 [link] A. Esser*, S. Belsare*, D. Marx, and T. Head-Gordon (2017). Mode specific THz spectra of solvated amino acids using the AMOEBA polarizable force field. Phys. Chem. Chem. Phys. 19, 5579-5590 [link] A. Albaugh, A. Niklasson, and T. Head-Gordon (2017) Accurate classical polarization solution with no self-consistent field iterations. J. Phys. Chem. Lett. 8, 1714-1723 [link] V. Vitale, J. Dziedzic, A. Albaugh, A. Niklasson, T. Head-Gordon, C.-K. Skylaris (2017) Performance of extended Lagrangian Schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory. J. Chem. Phys. 146, 124115 [link] A. C. Carr, L. E. Felberg, V. A. Piunova, J. E. Rice, T. Head-Gordon, W. C. Swope (2017). The effect of hydrophobic core topology and composition on the structure and kinetics of star polymers, a molecular dynamics study. J. Chem. Theory Comput. 121 (13), 2902-2918 [link] L. E. Felberg, D. H. Brookes, E. Jurrus, N. Baker, and T. Head-Gordon (2017). PB-AM: An open-source, fully analytical linear Poisson-Boltzmann solver. J. Comp. Chem. (Brooks Festschrift) 38 (15), 1275-1282 [link] L. Ruiz Pestana, N. Mardirossian, M. Head-Gordon, T. Head-Gordon (2017). Ab Initio simulations of liquid water using high quality meta-GGA functionals. Chem. Sci., 8, 3554 – 3565, Edge article [link] L.-P. Wang, K. A. McKiernan, J. Gomes, K. A. Beauchamp, T. Head-Gordon, J. E. Rice, W. C. Swope, T. J. Martinez, V. S. Pande (2017) Building a more predictive protein force field: a systematic and reproducible route to AMBER-FB15. J. Phys. Chem. BJ. Phys. Chem. B 121 (16), 4023–4039. [link] A. Bhowmick, S. Sharma, T. Head-Gordon (2017). The importance of the scaffold for de novo enzymes. J. Am. Chem. Soc. 139(16):5793-5800 [link] Y. Mao, Y. Shao, J. Dziedzic, C.-K. Skylaris, T. Head-Gordon, M. Head-Gordon (2017). Performance of the AMOEBA water model in the vicinity of QM solutes: a diagnosis using energy decomposition analysis. J. Chem. Phys. In press. O. N. Demerdash and T. Head-Gordon (2016). Parallel implementation of approximate atomistic models of the AMOEBA polarizable model. Chem. Phys. Lett. 664, 191–198 [link] J. Lincoff, S. Sasmal, and T. Head-Gordon (2016). Comparing generalized ensemble methods for sampling of systems with many degrees of freedom. J. Chem. Phys. 145(17), 174107 [link] Y. Mao*,O. N. Demerdash*, M. Head-Gordon, T. Head-Gordon (2016). Assessing water-water and ion-water interactions in the AMOEBA force field using energy decomposition analysis of electronic structure calculations. J. Chem. Theory Comput. 12 (11), 5422–5437 [link] S. Sasmal, N. Schwierz, and T. Head-Gordon (2016). Mechanism of Nucleation and Growth for Different Monomer Ensemble Additions to Aβ40 Alzheimer’s Disease Fibrils. J. Phys. Chem. B. 120, 12088−12097 [link] L. E. Felberg, A. Carr, J. E. Rice, W. C. Swope, T. Head-Gordon (2016). The role of the core architecture for determining star polymer physical properties. Submitted. L. E. Felberg, A. Doshi, G. L. Hura, J. Sly, V. A. Plunova, R. Miller, J. E. Rice, W. C. Swope, T. Head-Gordon (2016). Controlling the structural transition of polymers with pH using chemical composition and star polymer architecture. Mol. Phys. In Press. D. H. Brookes and T. Head-Gordon (2016). Experimental inferential structure determination of ensembles for intrinsically disordered proteins J. Am. Chem. Soc. 138(13), 4530-4538 [link] A. Bhowmick, S. Sharma, H. Honma, T. Head-Gordon (2016). 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., 18, 19386 [link] O. N. Demerdash and T. Head-Gordon (2016). Electrostatic embedding schemes for the many-body approximation of classical polarizable models. J. Chem. Theory Comput. 12 (8), 3884–3893 [link] Y. Mao, P. R. Horn, N. Mardirossian, C.-K. Skylaris, T. Head-Gordon, M. Head-Gordon (2016). 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. 145, 044109. [link] A. Bhowmick*, D. H. Brookes*, M. S. R. Yost*, H. J. Dyson, J. Forman-Kay, D. Gunter, M. Head-Gordon, G. L. Hura, V. S. Pande, D. E. Wemmer, P. E. Wright, T. Head-Gordon (2016). Finding our way in the dark proteome. J. Am. Chem. Soc. (Perspective) 138 (31), 9730–9742 [link] A. Albaugh*, R. Bradshaw*, O. N. Demerdash*, J. Dziedzic*, Y. Mao*, D. T. Marguly*, Q. Zeng*, H. A. Boateng, D. Case, P. Eastman, J. Essex, M. Head-Gordon, V. S. Pande, J. Ponder, Y. Shao, J. Swails*, C.-K. Skylaris, I. T. Todorov, M. E. Tuckerman, T. Head-Gordon (2016). Advanced potential energy surfaces and software for molecular simulation. J. Phys. Chem. B (Feature article) 120 (37), 9811–9832. [link] J. Dziedzic, Y. Mao, Y. Shao, J. Ponder, T. Head-Gordon, M. Head-Gordon, C.-K. Skylaris (2016). TINKTEP: A fully self-consistent QM/polarizable-MM approach based on the AMOEBA force field. J. Chem. Phys. 145, 124106 [link] A. Albaugh, O. N. Demerdash, and T. Head-Gordon (2015). An efficient and stable hybrid extended lagrangian/self-consistent field scheme for solving classical mutual induction. J. Chem. Phys. 143, 174104 [link]