Degree Project in Bioinformatics
Masters Programme in Molecular Biotechnology Engineering,
Uppsala University School of Engineering
Date of issue 2014-06
UPTEC X 14 002
Author
Aku Ankka
Title (English)
Ligand ducking - a novel method for semi-virtual HTS
Title (Swedish)
Abstract
A model method for ligand ducking was developed using a single-enveloped molecular
dispatch-approach with asymmetrically convoluted trajectories in the 5-10 femtosecond
range. The method was real-world validated with extensive hupu-lupu-tupu runs in massively
parallel maggot flywheels.
Keywords
Ligand, ducking, trajectory, hupu-lupu-tupu, Iines Ankka, maggots, flywheels
Supervisors
Hessu Hopo
Ankkalinnan yliopisto
Scientific reviewer
Matami Mimmi
Hanhivaaran akatemia
Project name
Sponsors
Language
Security
English
Classification
ISSN 1401-2138
Supplementary bibliographical information
Pages
40
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