High-Throughput Automated Preparation and Simulation of Membrane Proteins with HTMD

J Chem Theory Comput. 2017 Sep 12;13(9):4003-4011. doi: 10.1021/acs.jctc.7b00480. Epub 2017 Aug 4.

Abstract

HTMD is a programmable scientific platform intended to facilitate simulation-based research in molecular systems. This paper presents the functionalities of HTMD for the preparation of a molecular dynamics simulation starting from PDB structures, building the system using well-known force fields, and applying standardized protocols for running the simulations. We demonstrate the framework's flexibility for high-throughput molecular simulations by applying a preparation, building, and simulation protocol with multiple force-fields on all of the seven hundred eukaryotic membrane proteins resolved to-date from the orientation of proteins in membranes (OPM) database. All of the systems are available on www.playmolecule.org .

MeSH terms

  • Animals
  • Databases, Protein
  • High-Throughput Screening Assays / economics
  • High-Throughput Screening Assays / methods
  • Humans
  • Lipid Bilayers / chemistry
  • Membrane Proteins / chemistry*
  • Molecular Dynamics Simulation* / economics
  • Software*

Substances

  • Lipid Bilayers
  • Membrane Proteins