euhruska Goto Github PK
Name: Eugen Hruška
Type: User
Company: Charles University
Bio: computational pharmaceutical science | high-throughput atomistic simulation and explainable machine learning
Twitter: HruskaEugen
Name: Eugen Hruška
Type: User
Company: Charles University
Bio: computational pharmaceutical science | high-throughput atomistic simulation and explainable machine learning
Twitter: HruskaEugen
ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.
Tracking citations of atomistic simulation engines
Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
user-friendly and scalably execute adaptive sampling molecular dynamics on HPCs
PhD thesis
Case study for the "Quantum Chemistry in the Age of Machine Learning" book chapter
SI data for paper "AutoSolvate: A toolkit for automating quantum chemistry design and discovery of solvated molecules"
SI data for paper "Bridging the Experiment-Calculation Divide: Machine Learning Corrections to Redox Potential Calculations in Implicit and Explicit Solvent Models"
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