PDB2PQR: an automated pipeline for the setup of Poisson–Boltzmann electrostatics calculations
Dolinsky, Todd J., Nielsen, Jens E., McCammon, J. Andrew, Baker, Nathan A.
Published in Nucleic acids research (01.07.2004)
Published in Nucleic acids research (01.07.2004)
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Implementation of accelerated molecular dynamics in NAMD
Wang, Y, Harrison, C B, Schulten, K, McCammon, J A
Published in Computational science & discovery (01.01.2011)
Published in Computational science & discovery (01.01.2011)
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Coupling nonpolar and polar solvation free energies in implicit solvent models
Dzubiella, J, Swanson, J M J, McCammon, J A
Published in The Journal of chemical physics (28.02.2006)
Published in The Journal of chemical physics (28.02.2006)
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Optimizing the Poisson Dielectric Boundary with Explicit Solvent Forces and Energies: Lessons Learned with Atom-Centered Dielectric Functions
Swanson, Jessica M. J, Wagoner, Jason A, Baker, Nathan A, McCammon, J. A
Published in Journal of chemical theory and computation (01.01.2007)
Published in Journal of chemical theory and computation (01.01.2007)
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Journal Article
Prediction of Ph-dependent Properties of Proteins
Antosiewicz, Jan, McCammon, J.Andrew, Gilson, Michael K.
Published in Journal of molecular biology (06.05.1994)
Published in Journal of molecular biology (06.05.1994)
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Developing a Dynamic Pharmacophore Model for HIV-1 Integrase
Carlson, Heather A, Masukawa, Kevin M, Rubins, Kathleen, Bushman, Fredric D, Jorgensen, William L, Lins, Roberto D, Briggs, James M, McCammon, J. Andrew
Published in Journal of medicinal chemistry (01.06.2000)
Published in Journal of medicinal chemistry (01.06.2000)
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Journal Article
Open "Back Door" in a Molecular Dynamics Simulation of Acetylcholinesterase
Gilson, M. K., Straatsma, T. P., McCammon, J. A., Ripoll, D. R., Faerman, C. H., Axelsen, P. H., Silman, I., Sussman, J. L.
Published in Science (American Association for the Advancement of Science) (04.03.1994)
Published in Science (American Association for the Advancement of Science) (04.03.1994)
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Active Site Binding Modes of HIV-1 Integrase Inhibitors
Sotriffer, Christoph A, Ni, McCammon, J. Andrew
Published in Journal of medicinal chemistry (02.11.2000)
Published in Journal of medicinal chemistry (02.11.2000)
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Journal Article
Ordered Water and Ligand Mobility in the HIV-1 Integrase-5CITEP Complex: A Molecular Dynamics Study
Ni, Sotriffer, Christoph A, McCammon, J. Andrew
Published in Journal of medicinal chemistry (13.09.2001)
Published in Journal of medicinal chemistry (13.09.2001)
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Dewetting-controlled binding of ligands to hydrophobic pockets
Setny, P, Wang, Z, Cheng, L-T, Li, B, McCammon, J A, Dzubiella, J
Published in Physical review letters (30.10.2009)
Published in Physical review letters (30.10.2009)
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