MDSYN2019
I am interested in the following areas: - Applications of Molecular Dynamics in Biophysical Systems - Design of packages to ease the construction of sims
London
Pinned Repositories
algorithm-archive
A collaborative book on algorithms
ASE_ANI
ANI-1 neural net potential with python interface (ASE)
awesome-molecular-dynamics
:sunglasses: A curated list of awesome Molecular Dynamics libraries, tools and software.
Chemiinformatics_work
Work based with RDKit and Tensorflow/Theano/Keras etc
MDNPPackage
pteros
Modern and fast molecular analysis and modeling library for C++ and Python
PythonMDScripts
Folder containing the analysis code in C++/Python in MARTINI or SDK
Research
PhD Molecular Dynamics Analysis Code - updated daily
StripedNP_top_2019
Supplementary information regarding NP topologies in GROMACS
MDSYN2019's Repositories
MDSYN2019/Chemiinformatics_work
Work based with RDKit and Tensorflow/Theano/Keras etc
MDSYN2019/MDNPPackage
MDSYN2019/PythonMDScripts
Folder containing the analysis code in C++/Python in MARTINI or SDK
MDSYN2019/Research
PhD Molecular Dynamics Analysis Code - updated daily
MDSYN2019/StripedNP_top_2019
Supplementary information regarding NP topologies in GROMACS
MDSYN2019/algorithm-archive
A collaborative book on algorithms
MDSYN2019/ASE_ANI
ANI-1 neural net potential with python interface (ASE)
MDSYN2019/awesome-molecular-dynamics
:sunglasses: A curated list of awesome Molecular Dynamics libraries, tools and software.
MDSYN2019/cnt-martini
Generates Martini models for open carbon nanotubes to use with Gromacs.
MDSYN2019/data_engineering_sample
MDSYN2019/demo_dbt
MDSYN2019/elki
ELKI Data Mining Toolkit
MDSYN2019/examples
Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.
MDSYN2019/getcontacts
Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation
MDSYN2019/GFK_assignment
GFK Assignment
MDSYN2019/LectureNotes
Lectures on Stochastic Thermodynamics (Chem220b)
MDSYN2019/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
MDSYN2019/MDAnalysis-coarsegraining
An attempt at making a special subtype of MDAnalysis.Universe which allows a mapping scheme to be applied on the fly to an atomistic trajectory.
MDSYN2019/nanoparticle_optimization
NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching
MDSYN2019/OpenChem
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
MDSYN2019/optimus_bind_sample
Designed to optimize the time/accuracy trade-off in predicting the effects of mutations on protein-protein binding
MDSYN2019/PapersInDevel
Work that is in development, but ones I want to show.
MDSYN2019/polyply_1.0
Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
MDSYN2019/pycontact
Analysis of non-covalent interactions in MD trajectories
MDSYN2019/RustLibraries
MDSYN2019/sang_prefect
MDSYN2019/software-development
A primer on software development best practices for computational chemistry
MDSYN2019/SYNJULIA
MDSYN2019/TimeSeriesCrossValidation
Time-Series Cross-Validation Module
MDSYN2019/Website_testing
Testing django templates