moleculadesigner
Novosibirsk State Uni alumni, PhD at Novosibirsk Institute of Chemical Biology and Fundamental Medicine. Doing biochemistry and molecular modelling
@biocadRussia
Pinned Repositories
biopased
fep-benchmark
Benchmark set for relative free energy calculations.
gromacs_ff
Trusted force field files for gromacs
orca-qm-docker
Docker Image with Orca QM Engine
portfolio
Collection of my conference posters, slides and articles
qm-homeworks
Homeworks for Open University course on quantum chemistry
smiles
Full support of OpenSMILES specification for Haskell
stat_mech_course
Code related to Coursera's Statistical Mechanics: Algorithms and Computations
moleculadesigner's Repositories
moleculadesigner/gromacs_ff
Trusted force field files for gromacs
moleculadesigner/qm-homeworks
Homeworks for Open University course on quantum chemistry
moleculadesigner/biopased
moleculadesigner/Chimera-Workshop
Files for ICBFM UCSF Chimera practical course
moleculadesigner/fep-benchmark
Benchmark set for relative free energy calculations.
moleculadesigner/gost-7011-2011-numeric-appear-sorting
Стиль ГОСТ Р 7.0.11-2011 сортировка по мере упоминания для Mendeley и Zotero в формате CSL на основе стиля от Константина Панкова.
moleculadesigner/gromacs-2022-cp2k-tutorial
Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface
moleculadesigner/idris-cs-hse
«Функциональное программирование с зависимыми типами на языке Idris» — мини-курс на ФКН ВШЭ
moleculadesigner/kfu-docking-example
Pharmacophore talktorial from Volkamer Lab's Teachopencadd
moleculadesigner/learnyouahaskell.github.io
A community version of the renowned "Learn You a Haskell" (LYAH) tutorials collection!
moleculadesigner/MarkovJunior
Probabilistic language based on pattern matching and constraint propagation, 153 examples
moleculadesigner/md_tutorial
A simple Gromacs tutorial for Biocad CompChem Team based on Justin Lemkul's Gromacs tutorial http://www.mdtutorials.com/gmx/complex/index.html
moleculadesigner/orca-qm-docker
Docker Image with Orca QM Engine
moleculadesigner/portfolio
Collection of my conference posters, slides and articles
moleculadesigner/smiles
Full support of OpenSMILES specification for Haskell
moleculadesigner/stat_mech_course
Code related to Coursera's Statistical Mechanics: Algorithms and Computations
moleculadesigner/haskell-challenges
Code challenges to solve with Haskell
moleculadesigner/maeparser
maestro file parser
moleculadesigner/protein-ligand-benchmark
Protein-Ligand Benchmark Dataset for Free Energy Calculations
moleculadesigner/protein-ligand-benchmark-livecoms
moleculadesigner/public_binding_free_energy_benchmark
The public versio
moleculadesigner/python_course
NSU bioinformatics Python course
moleculadesigner/qm-project-workaround
moleculadesigner/radium
Haskell library for chemistry
moleculadesigner/topchem
A library for manipulating Gromacs topologies
moleculadesigner/topparse
An instrument to read, validate and manipulate Gromacs topology files