LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands
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Abstract
The accurate calculation of protein/nucleic acid-ligand interactions or condensed phase properties by force field-based methods require a precise description of the energetics of intermolecular interactions. Despite the progress made in force fields, small molecule parameterization remains an open problem due to the magnitude of the chemical space; the most critical issue is the estimation of a balanced set of atomic charges with the ability to reproduce experimental properties. The LigParGen web server provides an intuitive interface for generating OPLS-AA/1.14*CM1A(-LBCC) force field parameters for organic ligands, in the formats of commonly used molecular dynamics and Monte Carlo simulation packages. This…
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Keywords
- OPLS
- Force field (fiction)
- Web server
- Molecular dynamics
- Intermolecular force
- Molecular mechanics
- Biological system
- Computer science
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