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• W1968984443 abstract "MM-PBSA is a post-processing end-state method to calculate free energies of molecules in solution. MMPBSA.py is a program written in Python for streamlining end-state free energy calculations using ensembles derived from molecular dynamics (MD) or Monte Carlo (MC) simulations. Several implicit solvation models are available with MMPBSA.py, including the Poisson-Boltzmann Model, the Generalized Born Model, and the Reference Interaction Site Model. Vibrational frequencies may be calculated using normal mode or quasi-harmonic analysis to approximate the solute entropy. Specific interactions can also be dissected using free energy decomposition or alanine scanning. A parallel implementation significantly speeds up the calculation by dividing frames evenly across available processors. MMPBSA.py is an efficient, user-friendly program with the flexibility to accommodate the needs of users performing end-state free energy calculations. The source code can be downloaded at http://ambermd.org/ with AmberTools, released under the GNU General Public License." @default.
• W1968984443 created "2016-06-24" @default.
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• W1968984443 date "2012-08-16" @default.
• W1968984443 modified "2023-10-10" @default.
• W1968984443 title "<i>MMPBSA.py</i>: An Efficient Program for End-State Free Energy Calculations" @default.
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• W1968984443 doi "https://doi.org/10.1021/ct300418h" @default.
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