Teresa Head-Gordon, Ph.D.

University of California, Berkeley, Berkeley, CA 
Computation, theory, and experiment in the areas of biomolecules and biomaterials
"Teresa Head-Gordon"
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Das AK, Demerdash ON, Head-Gordon T. (2018) Improvements to the AMOEBA Force Field by Introducing Anisotropic Atomic Polarizability of the Water Molecule. Journal of Chemical Theory and Computation
Ruiz Pestana L, Marsalek O, Markland TE, et al. (2018) The Quest for Accurate Liquid Water Properties from First Principles. The Journal of Physical Chemistry Letters. 5009-5016
Schaettle K, Ruiz Pestana L, Head-Gordon T, et al. (2018) A structural coarse-grained model for clays using simple iterative Boltzmann inversion. The Journal of Chemical Physics. 148: 222809
Pestana LR, Minnetian N, Lammers LN, et al. (2018) Dynamical inversion of the energy landscape promotes non-equilibrium self-assembly of binary mixtures. Chemical Science. 9: 1640-1646
Nerenberg PS, Head-Gordon T. (2018) New developments in force fields for biomolecular simulations. Current Opinion in Structural Biology. 49: 129-138
Albaugh A, Head-Gordon T, Niklasson AMN. (2018) Higher-order Extended Lagrangian Born-Oppenheimer Molecular Dynamics for Classical Polarizable Models. Journal of Chemical Theory and Computation
Ruiz Pestana L, Mardirossian N, Head-Gordon M, et al. (2017) molecular dynamics simulations of liquid water using high quality meta-GGA functionals. Chemical Science. 8: 3554-3565
Ruiz Pestana L, Felberg LE, Head-Gordon T. (2017) Coexistence of Multilayered Phases of Nanoconfined Water: the Importance of Flexible Confining Surfaces. Acs Nano
Demerdash O, Mao Y, Liu T, et al. (2017) Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations. The Journal of Chemical Physics. 147: 161721
Albaugh A, Head-Gordon T. (2017) A New Method for Treating Drude Polarization in Classical Molecular Simulation. Journal of Chemical Theory and Computation
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