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Biophysical Journal|December 20, 2005
Importance of the CMAP correction to the CHARMM22 protein force field: dynamics of hen lysozymeMatthias Buck, Sabine Bouguet-Bonnet, Richard W Pastor, et al.
Pharmaceutical Research|April 23, 2009
Inhibition requirements of the human apical sodium-dependent bile acid transporter (hASBT) using aminopiperidine conjugates of glutamyl-bile acidsPablo M González, Chayan Acharya, Alexander D Mackerell, et al.
Molecular Pharmaceutics|August 20, 2008
Computational model for predicting chemical substituent effects on passive drug permeability across parallel artificial membranesChayan Acharya, Paul R Seo, James E Polli, et al.
The Journal of Chemical Physics|September 7, 2013
Kirkwood-Buff analysis of aqueous N-methylacetamide and acetamide solutions modeled by the CHARMM additive and Drude polarizable force fieldsBin Lin, Pedro E M Lopes, Benoît Roux, et al.
The Journal of Biological Chemistry|September 19, 2013
Transmembrane domain II of the human bile acid transporter SLC10A2 coordinates sodium translocationHairat Sabit, Sairam S Mallajosyula, Alexander D MacKerell, et al.
The Journal of Physical Chemistry. B|June 7, 2013
Bifurcated hydrogen bonding and asymmetric fluctuations in a carbohydrate crystal studied via X-ray crystallography and computational analysisXibing He, Elizabeth Hatcher, Lars Eriksson, et al.
The Journal of Physical Chemistry Letters|September 24, 2014
Recent Advances in Polarizable Force Fields for Macromolecules: Microsecond Simulations of Proteins Using the Classical Drude Oscillator ModelJing Huang, Pedro E M Lopes, Benoît Roux, et al.
The Journal of Physical Chemistry. B|March 29, 2007
Polarizable empirical force field for aromatic compounds based on the classical drude oscillatorPedro E M Lopes, Guillaume Lamoureux, Benoît Roux, et al.
Biophysical Journal|May 6, 2008
Molecular dynamics studies of polyethylene oxide and polyethylene glycol: hydrodynamic radius and shape anisotropyHwankyu Lee, Richard M Venable, Alexander D Mackerell, et al.
Methods in Molecular Biology (Clifton, N.J.)|February 25, 2015
Site Identification by Ligand Competitive Saturation (SILCS) simulations for fragment-based drug designChristina E Faller, E Prabhu Raman, Alexander D MacKerell, et al.
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