Članki z zahtevami za javni dostop - Andrew T. FenleyVeč o tem
Na voljo nekje: 20
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
Zahteve: US National Institutes of Health
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
Zahteve: US National Institutes of Health
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
Zahteve: US National Institutes of Health
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
Zahteve: US National Institutes of Health
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
Zahteve: US National Institutes of Health
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
Zahteve: US National Science Foundation, US National Institutes of Health
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
Zahteve: US National Institutes of Health
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
Zahteve: US National Institutes of Health
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
Zahteve: US National Institutes of Health
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
Zahteve: US National Institutes of Health
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
Zahteve: US National Institutes of Health
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
Zahteve: US National Institutes of Health
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
Zahteve: US National Institutes of Health
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
Zahteve: US National Institutes of Health
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
Zahteve: US National Institutes of Health
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
Zahteve: US National Institutes of Health
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
Zahteve: US National Institutes of Health
Calculation and Visualization of Atomistic Mechanical Stresses in Nanomaterials and Biomolecules
AT Fenley*, HS Muddana*, MK Gilson
PLOS ONE 9 (12), e113119, 2014
Zahteve: US National Institutes of Health
Evaluation of Representations and Response Models for Polarizable Force Fields
A Li, A Voronin, AT Fenley, MK Gilson
The Journal of Physical Chemistry B 120 (33), 8668-8684, 2016
Zahteve: US National Institutes of Health
Modeling of Signal Transduction by the Quorum-Sensing Pathway in the Vibrios
A Bandyopadhyay*, AT Fenley*, SK Banik, RV Kulkarni
The Physical Basis of Bacterial Quorum Communication, 7-18, 2015
Zahteve: Council of Scientific and Industrial Research, India
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