ALMOST: An All Atom Molecular Simulation Toolkit for Protein Structure Determination

作者：Fu Biao; Sahakyan Aleksandr B; Camilloni Carlo; Gaetano Tartaglia Gian; Paci Emanuele; Caflisch Amedeo; Vendruscolo Michele; Cavalli Andrea^*

来源：Journal of Computational Chemistry, 2014, 35(14): 1101-1105.

DOI：10.1002/jcc.23588

• Molecular simulations
• molecular dynamics
• NMR spectroscopy
• CHESHIRE
• chemical shifts
• residual dipolar couplings

Almost (all atom molecular simulation toolkit) is an open source computational package for structure determination and analysis of complex molecular systems including proteins, and nucleic acids. Almost has been designed with two primary goals: to provide tools for molecular structure determination using various types of experimental measurements as conformational restraints, and to provide methods for the analysis and assessment of structural and dynamical properties of complex molecular systems. The methods incorporated in Almost include the determination of structural and dynamical features of proteins using distance restraints derived from nuclear Overhauser effect measurements, orientational restraints obtained from residual dipolar couplings and the structural restraints from chemical shifts. Here, we present the first public release of Almost, highlight the key aspects of its computational design and discuss the main features currently implemented. Almost is available for the most common Unix-based operating systems, including Linux and Mac OS X. Almost is distributed free of charge under the GNU Public License, and is available both as a source code and as a binary executable from the project web site at . Interested users can follow and contribute to the further development of Almost on .

• 出版日期2014-5-30