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@MobleyLab
Mobley Lab at UC Irvine MobleyLab
Binding free energies, molecular interactions, solvation thermodynamics, and statistical mechanics of biomolecules

University of California, Irvine

@datamol-io
datamol.io datamol-io
molecular modeling made easy

The molecular space

@ianhbell
Ian Bell ianhbell
Mechanical Engineer

National Institute of Standards and Technology Boulder, CO

@hutchisonlab
Hutchison Lab hutchisonlab
GitHub organization for the Hutchison Research group at the Department of Chemistry at University of Pittsburgh

Pittsburgh, PA

@mosdef-hub
MoSDeF - the Molecular Simulation Design Framework mosdef-hub
MoSDeF builds, atom types, and parametrizes arbitrary chemical systems for molecular simulation in an engine agnostic manner.
@matlantis
Matlantis matlantis
Official account of the universal atomistic simulator "Matlantis"
@Amber-MD
Amber Molecular Dynamics Amber-MD
For experienced Amber users: development versions of some parts of AmberTools
@ishikawa-group
ishikawa-group@ScienceTokyo ishikawa-group
Quantum chemistry lab at Institute of Science Tokyo

Japan

@atsushi-ishikawa
Atsushi Ishikawa atsushi-ishikawa
Researcher for theoretical chemistry, quantum chemistry, etc.

Tokyo Institute of Technology Tokyo, Japan

@connorcoley
Connor Coley connorcoley

MIT Chemical Engineering Cambridge, MA

@MolSSI
The Molecular Science Software Institute MolSSI
A nexus for science, education, and cooperation serving the worldwide community of computational molecular scientists. [MolSSI]
@qcscine
scine qcscine
Software for Chemical Interaction Networks, developed in the Reiher group at ETH Zurich

Zurich, Switzerland

@libAtoms
libAtoms
@VirtualFlow
VirtualFlow VirtualFlow
Platform for carrying out virtual screening-related tasks on computer clusters in a massively parallel fashion

Boston, MA, USA

@Homebrew
Homebrew Homebrew
The missing package manager for macOS (or Linux)

GitHub

@abinit
ABINIT abinit

Belgium

@psi4
psi4
@molecule-generator-collection
molecule-generator-collection
@openmm
OpenMM openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code
@apptainer
The Apptainer Container Project apptainer
@rdkit
RDKit rdkit
@ParmEd
ParmEd
@sishida21
Shoichi Ishida sishida21

Elix, Inc. Japan

@grimme-lab
Grimme lab grimme-lab
Quantum chemistry software - Made in Bonn.

University of Bonn

@MolecularAI
AstraZeneca - Molecular AI MolecularAI
Software from the Molecular AI department at AstraZeneca R&D
@inter-info-lab
inter-info-lab
@upyo-ms
Masato Sumita upyo-ms
@Ktera1988
Kei Terayama Ktera1988