Stefano Markidis

Comprehensive computational design of ordered peptide macrocycles

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Molecular Dynamics Simulation for All

Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites

De novo design of buttressed loops for sculpting protein functions

OpenMM 7: Rapid development of high performance algorithms for molecular dynamics

Cryo-EM structure of the mechanically activated ion channel OSCA1.2

CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field

Ion-dependent protein–surface interactions from intrinsic solvent response

Computational Prediction of the Heterodimeric and Higher-Order Structure of gpE1/gpE2 Envelope Glycoproteins Encoded by Hepatitis C Virus

Accelerated cryo-EM structure determination with parallelisation using GPUs in RELION-2

GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

Solving Software Challenges for Exascale