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Thomas A. Darden, Ph.D.

National Institute of Environmental Health Sciences (NIEHS), Durham, NC, United States 
Statistics, Molecular Dynamics
"Thomas A Darden"

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Jerzy Neyman grad student 1979 UC Berkeley (Terrestrial Ecology Tree)
 (A Pseudo-Steady-State Approximation for Stochastic Chemical Kinetics)


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Lee G. Pedersen collaborator 1985-2010 NIEHS, NIH
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Gokcan H, Kratz EG, Darden TA, et al. (2018) QM/MM Simulations with the Gaussian Electrostatic Model, A Density-Based Polarizable Potential. The Journal of Physical Chemistry Letters
Chaudret R, Gresh N, Narth C, et al. (2014) S/G-1: an ab initio force-field blending frozen Hermite Gaussian densities and distributed multipoles. Proof of concept and first applications to metal cations. The Journal of Physical Chemistry. A. 118: 7598-612
Elking DM, Perera L, Duke R, et al. (2011) A finite field method for calculating molecular polarizability tensors for arbitrary multipole rank. Journal of Computational Chemistry. 32: 3283-95
Elking DM, Perera L, Duke R, et al. (2010) Atomic forces for geometry-dependent point multipole and gaussian multipole models. Journal of Computational Chemistry. 31: 2702-13
Zurita A, Zhang Y, Pedersen L, et al. (2010) Obligatory role in GTP hydrolysis for the amide carbonyl oxygen of the Mg(2+)-coordinating Thr of regulatory GTPases. Proceedings of the National Academy of Sciences of the United States of America. 107: 9596-601
de la Lande A, Maddaluno J, Parisel O, et al. (2010) Study of the docking of competitive inhibitors at a model of tyrosinase active site: insights from joint broken-symmetry/Spin-Flip DFT computations and ELF topological analysis. Interdisciplinary Sciences, Computational Life Sciences. 2: 3-11
Elking DM, Cisneros GA, Piquemal JP, et al. (2010) Gaussian Multipole Model (GMM). Journal of Chemical Theory and Computation. 6: 190-202
Cerutti DS, Duke RE, Darden TA, et al. (2009) Staggered Mesh Ewald: An extension of the Smooth Particle-Mesh Ewald method adding great versatility. Journal of Chemical Theory and Computation. 5: 2322
Moradi M, Babin V, Roland C, et al. (2009) Conformations and free energy landscapes of polyproline peptides. Proceedings of the National Academy of Sciences of the United States of America. 106: 20746-51
Hobbs CA, Deterding LJ, Perera L, et al. (2009) Structural characterization of the conformational change in calbindin-D28k upon calcium binding using differential surface modification analyzed by mass spectrometry. Biochemistry. 48: 8603-14
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