Guillaume Lamoureux
Guillaume Lamoureux
Rutgers University - Camden
Verified email at - Homepage
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A simple polarizable model of water based on classical Drude oscillators
G Lamoureux, AD MacKerell Jr, B Roux
The Journal of chemical physics 119 (10), 5185-5197, 2003
Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm
G Lamoureux, B Roux
The Journal of chemical physics 119 (6), 3025-3039, 2003
A polarizable model of water for molecular dynamics simulations of biomolecules
G Lamoureux, E Harder, IV Vorobyov, B Roux, AD MacKerell Jr
Chemical Physics Letters 418 (1-3), 245-249, 2006
Simulating monovalent and divalent ions in aqueous solution using a Drude polarizable force field
H Yu, TW Whitfield, E Harder, G Lamoureux, I Vorobyov, VM Anisimov, ...
Journal of chemical theory and computation 6 (3), 774-786, 2010
Absolute hydration free energy scale for alkali and halide ions established from simulations with a polarizable force field
G Lamoureux, B Roux
The journal of physical chemistry B 110 (7), 3308-3322, 2006
Molecular dynamics study of hydration in ethanol− water mixtures using a polarizable force field
SY Noskov, G Lamoureux, B Roux
The Journal of Physical Chemistry B 109 (14), 6705-6713, 2005
Determination of electrostatic parameters for a polarizable force field based on the classical Drude oscillator
VM Anisimov, G Lamoureux, IV Vorobyov, N Huang, B Roux, ...
Journal of chemical theory and computation 1 (1), 153-168, 2005
Polarizable empirical force field for aromatic compounds based on the classical drude oscillator
PEM Lopes, G Lamoureux, B Roux, AD MacKerell
The Journal of Physical Chemistry B 111 (11), 2873-2885, 2007
Theoretical Study of Aqueous Solvation of K+ Comparing ab Initio, Polarizable, and Fixed-Charge Models
TW Whitfield, S Varma, E Harder, G Lamoureux, SB Rempe, B Roux
Journal of Chemical Theory and Computation 3 (6), 2068-2082, 2007
Deep convolutional networks for quality assessment of protein folds
G Derevyanko, S Grudinin, Y Bengio, G Lamoureux
Bioinformatics 34 (23), 4046-4053, 2018
Polarizable empirical force field for nitrogen‐containing heteroaromatic compounds based on the classical Drude oscillator
PEM Lopes, G Lamoureux, AD Mackerell Jr
Journal of computational chemistry 30 (12), 1821-1838, 2009
Cation− π and π–π interactions in aqueous solution studied using polarizable potential models
EA Orabi, G Lamoureux
Journal of chemical theory and computation 8 (1), 182-193, 2012
Genetic, Structural, and Functional Evidence Link TMEM175 to Synucleinopathies
L Krohn, TN Öztürk, B Vanderperre, B Ouled Amar Bencheikh, JA Ruskey, ...
Annals of neurology 87 (1), 139-153, 2020
Peptide hydrolysis in thermolysin: Ab initio QM/MM investigation of the Glu143-assisted water addition mechanism
J Blumberger, G Lamoureux, ML Klein
Journal of chemical theory and computation 3 (5), 1837-1850, 2007
Reorganization free energies and quantum corrections for a model electron self-exchange reaction: Comparison of polarizable and non-polarizable solvent models
J Blumberger, G Lamoureux
Molecular Physics 106 (12-13), 1597-1611, 2008
Ammonium transporters achieve charge transfer by fragmenting their substrate
S Wang, EA Orabi, S Baday, S Bernèche, G Lamoureux
Journal of the American Chemical Society 134 (25), 10419-10427, 2012
Modeling the charge distribution at metal sites in proteins for molecular dynamics simulations
M Dal Peraro, K Spiegel, G Lamoureux, M De Vivo, WF DeGrado, ...
Journal of structural biology 157 (3), 444-453, 2007
Chemical modification of temoporfin–a second generation photosensitizer activated using upconverting nanoparticles for singlet oxygen generation
Q Yu, EM Rodriguez, R Naccache, P Forgione, G Lamoureux, ...
Chemical Communications 50 (81), 12150-12153, 2014
A stable water chain in the hydrophobic pore of the AmtB ammonium transporter
G Lamoureux, ML Klein, S Bernèche
Biophysical journal 92 (9), L82-L84, 2007
Transport mechanisms in the ammonium transporter family
G Lamoureux, A Javelle, S Baday, S Wang, S Berneche
Transfusion clinique et biologique 17 (3), 168-175, 2010
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