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Protein structure / Molecular dynamics / Solutions / Molecular mechanics / Accessible surface area / Solvation / Implicit solvation / Chemistry / Computational chemistry / Molecular modelling


Article pubs.acs.org/JCTC Influence of Grid Spacing in Poisson−Boltzmann Equation Binding Energy Estimation Robert C. Harris,‡ Alexander H. Boschitsch,§ and Marcia O. Fenley*,†
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Document Date: 2014-01-17 11:17:14

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City

Grid / Tallahasse / Ewing / /

Company

Continuum-Dynamics Inc. / /

Country

United States / /

Facility

Florida State University / Institute of Molecular Biophysics / /

IndustryTerm

pharmaceutical applications / electrostatic solvation free energy / free energy / electrostatic binding free energy / free energy methods / energy terms / energy / /

Organization

American Chemical Society / Institute of Molecular Biophysics / Department of Physics / Florida State University / /

Person

Marcia O. Fenley / /

ProvinceOrState

New Jersey / Florida / /

Technology

drug discovery / trajectory MMPBSA protocol / gene expression / dielectric / /

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