-Alexander D Mackerell Researcher Activity Profile

Research Author Detailed Information 

Alexander D Mackerell Publication Rate By Year

Alexander D Mackerell has published 1 paper(s) in 2004, 9 paper(s) in 2006, 15 paper(s) in 2007, 1 paper(s) in 2008, for a total of 26 research publications in total.

Alexander D Ad Mackerell Author Information

LAST NAME: mackerell

FIRST NAME: Alexander D

INITIALS: ad

AFFILIATION:

Papers

Alexander D Mackerell's Publication Record

1. Quantitative conformationally sampled pharmacophore for delta opioid ligands: reevaluation of hydrophobic moieties essential for biological activity. Year Published: 2007
Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Baltimore, Maryland 21201, USA.
2. Development of an empirical force field for silica. Application to the quartz-water interface. Year Published: 2006
National Institute for Occupational Safety and Health, Morgantown, West Virginia 26505, USA.
3. Conserved patterns in backbone torsional changes allow for single base flipping from duplex DNA with minimal distortion of the double helix. Year Published: 2006
Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, 20 Penn St, Baltimore, Maryland 21201, USA.
4. Polarizable empirical force field for alkanes based on the classical Drude oscillator model. Year Published: 2006
Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, USA.
5. An ab initio study on the torsional surface of alkanes and its effect on molecular simulations of alkanes and a DPPC bilayer. Year Published: 2006
Laboratory of Biophysical Chemistry, National Institutes of Health, Building 50, 50 South Drive, Bethesda, Maryland 20892, USA.
6. Quantum mechanical analysis of 1,2-ethanediol conformational energetics and hydrogen bonding. Year Published: 2006
Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, 20 Penn Street, HSF II-629, Baltimore, Maryland 21201, USA.
7. Characterization of ATP-independent ERK inhibitors identified through in silico analysis of the active ERK2 structure. Year Published: 2006
Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, Baltimore, MD 21201, USA.
8. Chemical substituent effect on pyridine permeability and mechanistic insight from computational molecular descriptors. Year Published: 2006
Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, USA.
9. CHARMM force field parameters for simulation of reactive intermediates in native and thio-substituted ribozymes. Year Published: 2006
Department of Chemistry, University of Minnesota, 207 Pleasant St. SE, Minneapolis, Minnesota 55455-0431, USA.
10. Computational identification of inhibitors of protein-protein interactions. Year Published: 2007
Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, 20 Penn Street, Baltimore, MD 21201, USA.
11. DNA bending induced by carbocyclic sugar analogs constrained to the north conformation. Year Published: 2007
Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, MD 21201, USA.
12. Polarizable empirical force field for aromatic compounds based on the classical drude oscillator. Year Published: 2007
Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, USA.
13. Ab initio modeling of glycosyl torsions and anomeric effects in a model carbohydrate: 2-ethoxy tetrahydropyran. Year Published: 2007
Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland, USA. hlwood@nih.gov
14. A search for inhibitors of S100B, a member of the S100 family of calcium-binding proteins. Year Published: 2007
Department of Biochemistry and Molecular Biology, University of Maryland School of Medicine, Baltimore, MD 21201, USA.
15. Inhibition of the bacterial heme oxygenases from Pseudomonas aeruginosa and Neisseria meningitidis: novel antimicrobial targets. Year Published: 2007
Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, 20 Penn Street, Baltimore, MD 21201-1140, USA.
16. Direct comparisons of experimental and calculated neutron structure factors of pure solvents as a method for force field validation. Year Published: 2007
Department of Chemistry, University of California, Irvine, California 92697-2025, USA.
17. Binding response: a descriptor for selecting ligand binding site on protein surfaces. Year Published: 2007
Computer-Aided Drug Design Center, Department of Pharmaceutical Sciences, University of Maryland, 20 Penn Street, Baltimore, Maryland 21201.
18. Direct comparisons of experimental and calculated neutron structure factors of pure solvents as a method for force field validation. Year Published: 2007
Department of Chemistry, University of California, Irvine, California 92697-2025, USA.
19. Is arginine charged in a membrane? Year Published: 2007
Department of Chemistry, University of California, Davis, California.
20. Is arginine charged in a membrane? Year Published: 2007
21. Binding response: a descriptor for selecting ligand binding site on protein surfaces. Year Published: 2007
Computer-Aided Drug Design Center, Department of Pharmaceutical Sciences, University of Maryland, 20 Penn Street, Baltimore, MD 21201, USA.
22. Is arginine charged in a membrane? Year Published: 2007
23. Improved treatment of the protein backbone in empirical force fields. Year Published: 2004
Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, 20 Penn Street, Baltimore, Maryland 21201, USA. amackere@rx.umaryland.edu
24. NMR imino proton exchange experiments on duplex DNA primarily monitor the opening of purine bases. Year Published: 2006
Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, USA.
25. Atomic Detail Investigation of the Structure and Dynamics of DNA*RNA Hybrids: A Molecular Dynamics Study. Year Published: 2008
Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201.
26. Binding response: a descriptor for selecting ligand binding site on protein surfaces. Year Published: 2007
Computer-Aided Drug Design Center, Department of Pharmaceutical Sciences, University of Maryland, 20 Penn Street, Baltimore, MD 21201, USA.