Molden 2.0: quantum chemistry meets proteins.

Gijs SchaftenaarElias VliegGert Vriend

Published in: Journal of computer-aided molecular design (2017)

Since the first distribution of Molden in 1995 and the publication of the first article about this software in 2000 work on Molden has continued relentlessly. A few of the many improved or fully novel features such as improved and broadened support for quantum chemistry calculations, preparation of ligands for use in drug design related softwares, and working with proteins for the purpose of ligand docking.

Keyphrases

molecular dynamics
density functional theory
molecular dynamics simulations
monte carlo
drug discovery
emergency department
molecularly imprinted
protein protein
adverse drug