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The Journal of Physical Chemistry B • Vol 126 • No 38
CHARMM-GUI Implicit Solvent Modeler for Various Generalized Born Models in Different Simulation Programs
September 2022 • Kye Won Wang, Jumin Lee, Han Zhang, Donghyuk Suh, Wonpil Im
Implicit solvent models are widely used because they are advantageous to speed up simulations by drastically decreasing the number of solvent degrees of freedom, which allows one to achieve long simulation time scales for large system sizes. CHARMM-GUI, a web-based platform, has been developed to support the setup of complex multicomponent molecular systems and prepare input files. This study describes an <i>Implicit Solvent Modeler</i> (ISM) in CHARMM-GUI for various generalized Born (GB) implicit solvent simulat…
Molecular Dynamics
Computer Science
Solvent
Chemistry
Organic Chemistry