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biopased

chimera-workshop

Files for ICBFM UCSF Chimera practical course

fep-benchmark

Benchmark set for relative free energy calculations.

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.

gromacs-2022-cp2k-tutorial

Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface

gromacs_ff

Trusted force field files for gromacs

idris-cs-hse

«Функциональное программирование с зависимыми типами на языке Idris» — мини-курс на ФКН ВШЭ

kfu-docking-example

Pharmacophore talktorial from Volkamer Lab's Teachopencadd

learnyouahaskell.github.io

A community version of the renowned "Learn You a Haskell" (LYAH) tutorials collection!

markovjunior

Probabilistic language based on pattern matching and constraint propagation, 153 examples

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

orca-qm-docker

Docker Image with Orca QM Engine

portfolio

Collection of my conference posters, slides and articles

protein-ligand-benchmark

Protein-Ligand Benchmark Dataset for Free Energy Calculations

protein-ligand-benchmark-livecoms

public_binding_free_energy_benchmark

The public versio

python_course

NSU bioinformatics Python course

qm-homeworks

Homeworks for Open University course on quantum chemistry

qm-project-workaround

radium

Haskell library for chemistry

smiles

Full support of OpenSMILES specification for Haskell

stat_mech_course

Code related to Coursera's Statistical Mechanics: Algorithms and Computations

topchem

A library for manipulating Gromacs topologies

topparse

An instrument to read, validate and manipulate Gromacs topology files