Teresa Head-Gordon
Teresa Head-Gordon
Vahvistettu sähköpostiosoite verkkotunnuksessa - Kotisivu
Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew
HW Horn, WC Swope, JW Pitera, JD Madura, TJ Dick, GL Hura, ...
The Journal of chemical physics 120 (20), 9665-9678, 2004
Improvements to the APBS biomolecular solvation software suite
E Jurrus, D Engel, K Star, K Monson, J Brandi, LE Felberg, DH Brookes, ...
Protein Science 27 (1), 112-128, 2018
Current status of the AMOEBA polarizable force field
JW Ponder, C Wu, P Ren, VS Pande, JD Chodera, MJ Schnieders, ...
The journal of physical chemistry B 114 (8), 2549-2564, 2010
Analytic MP2 frequencies without fifth-order storage. Theory and application to bifurcated hydrogen bonds in the water hexamer
M Head-Gordon, T Head-Gordon
Chemical Physics Letters 220 (1-2), 122-128, 1994
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 2021
Water structure from scattering experiments and simulation
T Head-Gordon, G Hura
Chemical reviews 102 (8), 2651-2670, 2002
What can x-ray scattering tell us about the radial distribution functions of water?
JM Sorenson, G Hura, RM Glaeser, T Head-Gordon
The Journal of chemical physics 113 (20), 9149-9161, 2000
Theoretical study of blocked glycine and alanine peptide analogs
T Head-Gordon, M Head-Gordon, MJ Frisch, CL Brooks III, JA Pople
Journal of the American chemical society 113 (16), 5989-5997, 1991
A high-quality x-ray scattering experiment on liquid water at ambient conditions
G Hura, JM Sorenson, RM Glaeser, T Head-Gordon
The Journal of Chemical Physics 113 (20), 9140-9148, 2000
Systematic improvement of a classical molecular model of water
LP Wang, T Head-Gordon, JW Ponder, P Ren, JD Chodera, PK Eastman, ...
The Journal of Physical Chemistry B 117 (34), 9956-9972, 2013
Tetrahedral structure or chains for liquid water
T Head-Gordon, ME Johnson
Proceedings of the National Academy of Sciences 103 (21), 7973-7977, 2006
Toy model for protein folding
FH Stillinger, T Head-Gordon, CL Hirshfeld
Physical review E 48 (2), 1469, 1993
Representability problems for coarse-grained water potentials
ME Johnson, T Head-Gordon, AA Louis
The Journal of chemical physics 126 (14), 2007
The structure of ambient water
GNI Clark, CD Cappa, JD Smith, RJ Saykally, T Head-Gordon
Molecular Physics 108 (11), 1415-1433, 2010
Water structure as a function of temperature from X-ray scattering experiments and ab initio molecular dynamics
G Hura, D Russo, RM Glaeser, T Head-Gordon, M Krack, M Parrinello
Physical Chemistry Chemical Physics 5 (10), 1981-1991, 2003
Building a more predictive protein force field: a systematic and reproducible route to AMBER-FB15
LP Wang, KA McKiernan, J Gomes, KA Beauchamp, T Head-Gordon, ...
The Journal of Physical Chemistry B 121 (16), 4023-4039, 2017
Revised parameters for the AMOEBA polarizable atomic multipole water model
ML Laury, LP Wang, VS Pande, T Head-Gordon, JW Ponder
The Journal of Physical Chemistry B 119 (29), 9423-9437, 2015
Hydration dynamics near a model protein surface
D Russo, G Hura, T Head-Gordon
Biophysical journal 86 (3), 1852-1862, 2004
New developments in force fields for biomolecular simulations
PS Nerenberg, T Head-Gordon
Current opinion in structural biology 49, 129-138, 2018
Small-angle scattering and the structure of ambient liquid water
GNI Clark, GL Hura, J Teixeira, AK Soper, T Head-Gordon
Proceedings of the National Academy of Sciences 107 (32), 14003-14007, 2010
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Artikkelit 1–20