wutobias

Tobias Hüfner's repositories

A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian space!

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Collection of scripts for the xtalmd project in the Gilson Lab

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My collection of educational resources.

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Development and Distribution of Gips - Building Models for Solvation Thermodynamics

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A package for deriving RESP partial charges for MM force fields

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This is a collection of various bash and python scripts

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Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling

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Development and distribution of the Local Correlation Analysis (LoCorA) method

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A python script for normalizing B factors in a PDB file

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Collection of python datastructures for handling and manipulation of GIST data

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Solvation Structure and Thermodynamic Mapping

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Personal Website Tobias Huefner

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