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choderalab/protons: protons-0.0.1a5

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 23 Mar 2018Publisher:Zenodo
Authors: Bas Rustenburg; Gregory A. Ross; John Chodera; Jason Swails; Patrick Grinaway;
Code repository: https://github.com/choderalab/protons/tree/0.0.1a5

doi: 10.5281/zenodo.2578209 , 10.5281/zenodo.1238015 , 10.5281/zenodo.2578223 , 10.5281/zenodo.2578224 , 10.5281/zenodo.1206269 , 10.5281/zenodo.2627037 , 10.5281/zenodo.2578220 , 10.5281/zenodo.1206270 , 10.5281/zenodo.1216209 , 10.5281/zenodo.1219884

choderalab/protons: protons-0.0.1a5

Abstract

Notable new features Carboxylic acid MC sampling for dummy atoms Single proton asp and glu residues ASH, and GLH (as opposed to GL4 and AS4) Implicit solvent force field xml files (OBC2) Updated SAMS implementation with 4 stages, and more internal tracking of variables for analysis Updated analysis functions that handle multiple netCDF4 files Merging of the Calibration and Simulation class Script for parameterizing a ligand based on Epik calculations Script for preparing a constant-pH simulation/calibration Script for running sequential constant-pH simulations/calibrations

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
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