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Andrew T. Fenley
Andrew T. Fenley
Afiliación desconocida
Dirección de correo verificada de vt.edu
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The SAMPL4 host–guest blind prediction challenge: an overview
HS Muddana, AT Fenley, DL Mobley, MK Gilson
Journal of Computer-Aided Molecular Design 28 (4), 305-317, 2014
2062014
Analytical electrostatics for biomolecules: Beyond the generalized Born approximation
G Sigalov, A Fenley, A Onufriev
The Journal of chemical physics 124, 124902, 2006
1652006
Entropy–enthalpy transduction caused by conformational shifts can obscure the forces driving protein–ligand binding
AT Fenley, HS Muddana, MK Gilson
Proceedings of the National Academy of Sciences 109 (49), 20006-20011, 2012
1362012
The Carmaphycins: New Proteasome Inhibitors Exhibiting an α, β‐Epoxyketone Warhead from a Marine Cyanobacterium
AR Pereira, AJ Kale, AT Fenley, T Byrum, HM Debonsi, MK Gilson, ...
ChemBioChem, 2012
1282012
Computational Calorimetry: High-Precision Calculation of Host–Guest Binding Thermodynamics
NM Henriksen, AT Fenley, MK Gilson
Journal of Chemical Theory and Computation 11 (9), 4377-4394, 2015
1242015
Bridging calorimetry and simulation through precise calculations of cucurbituril-guest binding enthalpies
AT Fenley, NM Henriksen, HS Muddana, MK Gilson
Journal of Chemical Theory and Computation 10 (9), 4069-4078, 2014
1072014
Modulation of nucleosomal DNA accessibility via charge-altering post-translational modifications in histone core
AT Fenley*, R Anandakrishnan*, YH Kidane, AV Onufriev
Epigentics & Chromatin 11 (11), 2018
952018
Charge state of the globular histone core controls stability of the nucleosome
AT Fenley, DA Adams, AV Onufriev
Biophysical journal 99 (5), 1577-1585, 2010
912010
Charge Hydration Asymmetry: The Basic Principle and How To Use It To Test and Improve Water Models
A Mukhopadhyay*, AT Fenley*, IS Tolokh*, AV Onufriev
The Journal of Physical Chemistry B, 2012
842012
Connecting protein and mRNA burst distributions for stochastic models of gene expression
V Elgart, T Jia, AT Fenley, R Kulkarni
Physical biology 8 (4), 046001, 2011
702011
An analytical approach to computing biomolecular electrostatic potential. II. Validation and applications
JC Gordon, AT Fenley, A Onufriev
The Journal of chemical physics 129, 075102, 2008
502008
An analytical approach to computing biomolecular electrostatic potential. I. Derivation and analysis
AT Fenley, JC Gordon, A Onufriev
The Journal of chemical physics 129, 075101, 2008
482008
Toward Improved Force-Field Accuracy through Sensitivity Analysis of Host-Guest Binding Thermodynamics
J Yin*, AT Fenley*, NM Henriksen, MK Gilson
The Journal of Physical Chemistry B 119 (32), 10145–10155, 2015
422015
The SAMPL4 hydration challenge: evaluation of partial charge sets with explicit-water molecular dynamics simulations
HS Muddana, NV Sapra, AT Fenley, MK Gilson
Journal of Computer-Aided Molecular Design 28 (3), 277-287, 2014
412014
Binding Enthalpy Calculations for a Neutral Host-Guest Pair Yield Widely Divergent Salt Effects across Water Models
K Gao, J Yin, NM Henriksen, AT Fenley, MK Gilson
Journal of Chemical Theory and Computation 11 (10), 4555–4564, 2015
402015
Correlation as a Determinant of Configurational Entropy in Supramolecular and Protein Systems
AT Fenley*, BJ Killian*, V Hnizdo, A Fedorowicz, DS Sharp, MK Gilson
The Journal of Physical Chemistry B 118 (24), 6447-6455, 2014
392014
Accelerating electrostatic surface potential calculation with multi-scale approximation on graphics processing units
R Anandakrishnan, TRW Scogland, AT Fenley, JC Gordon, W Feng, ...
Journal of Molecular Graphics and Modelling 28 (8), 904-910, 2010
372010
Blind prediction of SAMPL4 cucurbit[7]uril binding affinities with the mining minima method
HS Muddana, J Yin, NV Sapra, AT Fenley, MK Gilson
Journal of Computer-Aided Molecular Design 28 (4), 463-474, 2014
242014
A model for signal transduction during quorum sensing in Vibrio harveyi
SK Banik*, AT Fenley*, RV Kulkarni
Physical biology 6, 046008, 2009
242009
The electrostatic response of water to neutral polar solutes: Implications for continuum solvent modeling
HS Muddana, NV Sapra, AT Fenley, MK Gilson
The Journal of Chemical Physics 138 (22), 2013
222013
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Artículos 1–20