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Using electronic polarization from the internal continuum (EPIC) for intermolecular interactions.
Truchon JF, Nicholl's A, Grant JA, Iftimie RI, Roux B, Bayly CI. Truchon JF, et al. Among authors: bayly ci. J Comput Chem. 2010 Mar;31(4):811-24. doi: 10.1002/jcc.21369. J Comput Chem. 2010. PMID: 19598266 Free PMC article.
Accurate Molecular Polarizabilities Based on Continuum Electrostatics.
Truchon JF, Nicholls A, Iftimie RI, Roux B, Bayly CI. Truchon JF, et al. Among authors: bayly ci. J Chem Theory Comput. 2008 Sep 9;4(9):1480-1493. doi: 10.1021/ct800123c. J Chem Theory Comput. 2008. PMID: 23646034 Free PMC article.
Integrated Continuum Dielectric Approaches to treat Molecular Polarizability and the Condensed Phase: Refractive Index and Implicit Solvation.
Truchon JF, Nicholls A, Roux B, Iftimie RI, Bayly CI. Truchon JF, et al. Among authors: bayly ci. J Chem Theory Comput. 2009 Jul 14;5(7):1785-1802. doi: 10.1021/ct900029d. J Chem Theory Comput. 2009. PMID: 24826083 Free PMC article. No abstract available.
Small molecule hydration free energies in explicit solvent: An extensive test of fixed-charge atomistic simulations.
Mobley DL, Bayly CI, Cooper MD, Shirts MR, Dill KA. Mobley DL, et al. Among authors: bayly ci. J Chem Theory Comput. 2009 Feb 10;5(2):350-358. doi: 10.1021/ct800409d. J Chem Theory Comput. 2009. PMID: 20150953 Free PMC article.
Predicting small-molecule solvation free energies: an informal blind test for computational chemistry.
Nicholls A, Mobley DL, Guthrie JP, Chodera JD, Bayly CI, Cooper MD, Pande VS. Nicholls A, et al. Among authors: bayly ci. J Med Chem. 2008 Feb 28;51(4):769-79. doi: 10.1021/jm070549+. Epub 2008 Jan 24. J Med Chem. 2008. PMID: 18215013
Identification of a nonbasic, nitrile-containing cathepsin K inhibitor (MK-1256) that is efficacious in a monkey model of osteoporosis.
Robichaud J, Black WC, Thérien M, Paquet J, Oballa RM, Bayly CI, McKay DJ, Wang Q, Isabel E, Léger S, Mellon C, Kimmel DB, Wesolowski G, Percival MD, Massé F, Desmarais S, Falgueyret JP, Crane SN. Robichaud J, et al. Among authors: bayly ci. J Med Chem. 2008 Oct 23;51(20):6410-20. doi: 10.1021/jm800610j. Epub 2008 Sep 24. J Med Chem. 2008. PMID: 18811135
Predictions of hydration free energies from all-atom molecular dynamics simulations.
Mobley DL, Bayly CI, Cooper MD, Dill KA. Mobley DL, et al. Among authors: bayly ci. J Phys Chem B. 2009 Apr 9;113(14):4533-7. doi: 10.1021/jp806838b. J Phys Chem B. 2009. PMID: 19271713 Free PMC article.
Correction to Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations.
Mobley DL, Bayly CI, Cooper MD, Shirts MR, Dill KA. Mobley DL, et al. Among authors: bayly ci. J Chem Theory Comput. 2015 Mar 10;11(3):1347. doi: 10.1021/acs.jctc.5b00154. J Chem Theory Comput. 2015. PMID: 26579779 Free PMC article. No abstract available.
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