Essays about: "molecular modeling"

Showing result 6 - 10 of 29 essays containing the words molecular modeling.

  1. 6. Deep learning prediction of Quantmap clusters

    University essay from Uppsala universitet/Institutionen för biologisk grundutbildning

    Author : Akshai Parakkal Sreenivasan; [2021]
    Keywords : Deep Learning; Machine Learning; Deep Neural Network; Convolutional Neural Network; Recurrent Neural Network; Drug classification; Drug-biological function;

    Abstract : The hypothesis that similar chemicals exert similar biological activities has been widely adopted in the field of drug discovery and development. Quantitative Structure-Activity Relationship (QSAR) models have been used ubiquitously in drug discovery to understand the function of chemicals in biological systems. READ MORE

  3. 7. Quantum Chemical Modelling for Predicting Mutagenicity

    University essay from KTH/Tillämpad fysikalisk kemi

    Author : Katarina Petrovic; [2021]
    Keywords : in silico; mutagenicity; Mutagen-X; LUMO; Ames test; in silico; mutagenicitet; Mutagen-X; LUMO; Ames test;

    Abstract : Mutageniciteten för olika ämnen bestäms vanligtvis med hjälp av konventionella in vivo och in vitro metoder. Att övergå till in silico metoder vore både etiskt och miljö- mässigt gynnsamt. Flera olika parametrar kan användas för att förutse mutagenicitet. READ MORE

  4. 8. Computational Methods for the structural and dynamical understanding of GPCR-RAMP interactions

    University essay from Uppsala universitet/Institutionen för biologisk grundutbildning

    Author : Silvia Bahena; [2020]
    Keywords : Protein-protein interaction; coarse-grained; G protein-coupled receptors; receptor activity–modifying proteins;

    Abstract : Protein-protein interaction dominates all major biology processes in living cells. Recent studies suggestthat the surface expression and activity of G protein-coupled receptors (GPCRs), which are the largestfamily of receptors in human cells, can be modulated by receptor activity–modifying proteins (RAMPs). READ MORE

  5. 9. Mechanical properties of SiC nanowires with polytypes

    University essay from Lunds universitet/Fasta tillståndets fysik; Lunds universitet/Fysiska institutionen

    Author : Anders Vesti; [2019]
    Keywords : atomistic modeling; nanowires; molecular dynamics; simulation; SiC; silicon carbide; fracture behavior; nanomechanics; Physics and Astronomy;

    Abstract : In this report, we model the mechanical properties and fracture behavior of SiC nanowires with different polytypes using Molecular Dynamics (MD) simulations. The mechanical properties investigated are the Young’s modulus, the maximum tensile stress and the fracture strain. The three polytype tested are SiC (3C), (2H) and (4H). READ MORE

  6. 10. Techno-Economic Analysis of Organic Rankine Cycles for a Boiler Station : Energy system modeling and simulation optimization

    University essay from Uppsala universitet/Institutionen för fysik och astronomi

    Author : Jamel Hudson; [2019]
    Keywords : Organic Rankine cycle; ORC; Working fluids; Boiler station; District heating system; Simulation model;

    Abstract : The Organic Rankine Cycle (ORC) may be the superior cycle for power generation using low temperature and low power heat sources due to the utilization of high molecular mass fluids with low boiling points. They are flexible, simple, easy to operate and maintain, and offer many possible areas of applications including waste heat recovery and power generation from biomass, geothermal and even solar energy. READ MORE