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1

GNNPCSAFT

Smart Thermodynamic Modeling with Graph Neural Networks

...In this app, the estimated pure-component parameters can be used to calculate thermodynamic properties and compare them with experimental data from the ThermoML Archive. To install the GNNPCSAFT app, download the appropriate latest release from the Files, unzip the file, and run the executable for your operating system (Linux or Windows). More info on github repository.

Downloads: 4 This Week

Last Update: 2026-03-07
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2

binana

BINANA (BINding ANAlyzer) is a python-implemented algorithm for analyz

...PDBQT files can be generated from the more common PDB file format using the free converter provided with AutoDockTools. As output, BINANA describes ligand binding. NOTE: The latest version of BINANA is now hosted at http://git.durrantlab.com/jdurrant/binana . Versions on SourceForge are not up to date.

Downloads: 0 This Week

Last Update: 2020-02-01
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3

LipidWrapper

Create lipid-bilayer models of arbitrary geometry.

LATEST VERSION NOW LOCATED AT http://git.durrantlab.com/jdurrant/lipidwrapper As ever larger and more complex biological systems are modeled in silico, approximating physiological lipid bilayers with simple planar models becomes increasingly unrealistic. When building large-scale models of whole subcellular environments, models of lipid membranes with carefully considered, biologically relevant curvature are essential.

Downloads: 0 This Week

Last Update: 2018-01-23
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4

WISP

Weighted Implementation of Suboptimal Paths (WISP)

UPDATE: LATEST VERSION AT http://git.durrantlab.com//jdurrant/wisp Allostery can occur by way of subtle cooperation among protein residues (e.g., amino acids) even in the absence of large conformational shifts. Dynamical network analysis has been used to model this cooperation, helping to computationally explain how binding to an allosteric site can impact the behavior of a primary site often many angstroms away.

Downloads: 0 This Week

Last Update: 2019-09-12
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5

NNScore

UPDATE: The latest version of NNScore1 can be found here: http://git.durrantlab.com/jdurrant/nnscore1 The latest version of NNScore2 can be found here: http://git.durrantlab.com/jdurrant/nnscore2 ================ NNScore is a scoring function for characterizing the potency of receptor-ligand complexes. It is based on neural networks, computational models that simulate the microscopic organization of the brain.

Downloads: 0 This Week

Last Update: 2019-09-12
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