Danila Iakovlev's Projects
Files for ICBFM UCSF Chimera practical course
Benchmark set for relative free energy calculations.
Стиль ГОСТ Р 7.0.11-2011 сортировка по мере упоминания для Mendeley и Zotero в формате CSL на основе стиля от Константина Панкова.
Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface
Trusted force field files for gromacs
«Функциональное программирование с зависимыми типами на языке Idris» — мини-курс на ФКН ВШЭ
Pharmacophore talktorial from Volkamer Lab's Teachopencadd
A community version of the renowned "Learn You a Haskell" (LYAH) tutorials collection!
Probabilistic language based on pattern matching and constraint propagation, 153 examples
A simple Gromacs tutorial for Biocad CompChem Team based on Justin Lemkul's Gromacs tutorial http://www.mdtutorials.com/gmx/complex/index.html
Docker Image with Orca QM Engine
Collection of my conference posters, slides and articles
Protein-Ligand Benchmark Dataset for Free Energy Calculations
The public versio
NSU bioinformatics Python course
Homeworks for Open University course on quantum chemistry
Haskell library for chemistry
Full support of OpenSMILES specification for Haskell
Code related to Coursera's Statistical Mechanics: Algorithms and Computations
A library for manipulating Gromacs topologies
An instrument to read, validate and manipulate Gromacs topology files