HTMD is a molecular-specific programmable environment to prepare, handle, simulate, visualize and analyze molecular systems. HTMD is based on Python, so scientists can easily extend it to their needs. With HTMD is possible to do very complex protocols in just few lines.
In a single script, it is possible to plan an entire computational experiment, from manipulating PDBs, building, executing and analyzing simulations, computing Markov state models, kinetic rates, affinities and pathways.
HTMD has been successfully used for FBDD, for GPCR ligand binding, Antibody structural analysis and more.
Download HTMD to prepare and analyze MD.
Deploy the full potential of HTMD.
HTMD can be run on workstation, cluster and on the cloud like AceCloud, Acellera cloud-computing service.
HTMD allows to prepare your MD input files from a .pdb in less than 30 seconds.
HTMD is a software interface designed for Medicinal Chemistry and Computational Chemistry groups.
HTMD is compatible with ACEMD, NAMD, GROMACS and AMBER.
HTMD is open source. We continuously develop new applications and add them to our suite. These include In-silico binding assays (pharmacophore, FBDD, kinetics), Conformer discovery, Binding affinity predictor, Allosteric discovery (on-going).
Extensive, professional-grade support from our team of expert scientists and developers is available.
S. Doerr , M.J. Harvey, F. Noé ,G. De Fabritiis, HTMD: High-throughput molecular dynamics for molecular discovery, J Chem Theory Comput. 12(4), pp1845-1852 (2016)
N. Stanley and G. De Fabritiis, High throughput molecular dynamics for drug discovery, In Silico Pharmacology, 3:3 (2015)
S. Doerr and G. De Fabritiis, On-the-fly learning and sampling of ligand binding by high-throughput molecular simulations, J. Chem. Theory Comput. 10 (5), pp 2064–2069(2014)