Warren GL - Search Results

1

Revised charge equilibration potential for liquid alkanes.

Davis JE, Warren GL, Patel S. Davis JE, et al. Among authors: warren gl. J Phys Chem B. 2008 Jul 17;112(28):8298-310. doi: 10.1021/jp8003129. Epub 2008 Jun 21. J Phys Chem B. 2008. PMID: 18570394

2

Hydration free energies of monovalent ions in transferable intermolecular potential four point fluctuating charge water: an assessment of simulation methodology and force field performance and transferability.

Warren GL, Patel S. Warren GL, et al. J Chem Phys. 2007 Aug 14;127(6):064509. doi: 10.1063/1.2771550. J Chem Phys. 2007. PMID: 17705614

3

Thermodynamic and structural properties of methanol-water solutions using nonadditive interaction models.

Zhong Y, Warren GL, Patel S. Zhong Y, et al. Among authors: warren gl. J Comput Chem. 2008 May;29(7):1142-52. doi: 10.1002/jcc.20877. J Comput Chem. 2008. PMID: 18074339 Free PMC article.

4

Electrostatic properties of aqueous salt solution interfaces: a comparison of polarizable and nonpolarizable ion models.

Warren GL, Patel S. Warren GL, et al. J Phys Chem B. 2008 Sep 18;112(37):11679-93. doi: 10.1021/jp8038835. Epub 2008 Aug 20. J Phys Chem B. 2008. PMID: 18712908 Free PMC article.

5

Incorporating Phase-Dependent Polarizability in Non-Additive Electrostatic Models for Molecular Dynamics Simulations of the Aqueous Liquid-Vapor Interface.

Bauer BA, Warren GL, Patel S. Bauer BA, et al. Among authors: warren gl. J Chem Theory Comput. 2009 Feb 10;5(2):359-373. doi: 10.1021/ct800320f. Epub 2009 Jan 8. J Chem Theory Comput. 2009. PMID: 23133341 Free PMC article.

6

Fragment Pose Prediction Using Non-equilibrium Candidate Monte Carlo and Molecular Dynamics Simulations.

Lim NM, Osato M, Warren GL, Mobley DL. Lim NM, et al. Among authors: warren gl. J Chem Theory Comput. 2020 Apr 14;16(4):2778-2794. doi: 10.1021/acs.jctc.9b01096. Epub 2020 Mar 27. J Chem Theory Comput. 2020. PMID: 32167763 Free PMC article.

7

Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations.

Wall ME, Calabró G, Bayly CI, Mobley DL, Warren GL. Wall ME, et al. Among authors: warren gl. J Am Chem Soc. 2019 Mar 20;141(11):4711-4720. doi: 10.1021/jacs.8b13613. Epub 2019 Mar 11. J Am Chem Soc. 2019. PMID: 30834751 Free PMC article.

8

Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database.

Hawkins PC, Skillman AG, Warren GL, Ellingson BA, Stahl MT. Hawkins PC, et al. Among authors: warren gl. J Chem Inf Model. 2010 Apr 26;50(4):572-84. doi: 10.1021/ci100031x. J Chem Inf Model. 2010. PMID: 20235588 Free PMC article.

9

POSIT: Flexible Shape-Guided Docking For Pose Prediction.

Kelley BP, Brown SP, Warren GL, Muchmore SW. Kelley BP, et al. Among authors: warren gl. J Chem Inf Model. 2015 Aug 24;55(8):1771-80. doi: 10.1021/acs.jcim.5b00142. Epub 2015 Jul 24. J Chem Inf Model. 2015. PMID: 26151876

10

How to do an evaluation: pitfalls and traps.

Hawkins PC, Warren GL, Skillman AG, Nicholls A. Hawkins PC, et al. Among authors: warren gl. J Comput Aided Mol Des. 2008 Mar-Apr;22(3-4):179-90. doi: 10.1007/s10822-007-9166-3. Epub 2008 Jan 23. J Comput Aided Mol Des. 2008. PMID: 18217218 Free PMC article. Review.

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