Call for Proposals: 2018 Molecular Science Software Workshops

2018 MolSSI Software Workshops The Molecular Sciences Software Institute (MolSSI) is pleased to announce a call for proposals for its 2018 Software Workshops – a series of community-led events focused on software-related challenges relevant to the broad field of computational molecular sciences, including biomolecular and macromolecular simulation, quantum chemistry, and materials science. MolSSI workshops will […]

MolSSI Named an Intel Parallel Computing Center

The MolSSI is pleased to be named an Intel Parallel Computing Center, which includes a generous gift of eight Knights Landing (KNL) computing systems.  The MolSSI will use these state-of-the-art architectures to investigate optimization strategies and best practices for a range of computational molecular science community codes.

The New MolSSI Intro Video

Meet some of the MolSSI Software Scientists and Fellows, catch a glimpse of the MolSSI headquarters, and learn more about how the Institute is working to serve the computational molecular sciences community. (Thanks to Optically Active Productions!)

2018 Phase-I Software Fellowships: Deadline Extended to October 9th

Update: Fellowship application deadline extended to October 9th! The Molecular Sciences Software Institute (MolSSI) is pleased to announce the second Software Fellowship competition.  These prestigious awards will recognize advanced graduate students and postdocs pursuing the development of software infrastructure, middleware, and frameworks that will benefit the broader field of computational molecular sciences, including biomolecular and […]

MolSSI Workshop: Biomolecular Workflows

Date: September 12th-13th, 2017  Organizers: Prof. T Daniel Crawford (MolSSI), Dr. Daniel G. A. Smith (MolSSI), Dr. Aaron Virshup (Autodesk), Merry Wang (Autodesk), Dr. John Chodera (MSKCC) Location: Autodesk Gallery, San Francisco, California Distributed Workflows for Biomolecular Simulations is an invite-only, innovation-driven workshop hosted by MolSSI and Autodesk Life Sciences for academic and industry experts […]

MolSSI Workshop: Excited States in Electronic Structure and Dynamics

Dates: July 17-21, 2017  Organizers: Prof. Christine Isborn (UC Merced), Neepa Maitra (Hunter College), Xiaosong Li (U. Washington), André Schleife (U. Illinois) Location: Telluride, Colorado MolSSI sponsored this Telluride Science Center school and workshop,  focused on developments and applications of frequency-dependent and time-dependent electronic structure theories for calculating excited states and simulating electron dynamics. A […]

MolSSI Software Summer School 2017

The 2017 MolSSI Software Summer School will be held July 24-August 2 at Virginia Tech in Blacksburg, Virginia. The School will focus on first- and second-year graduate students in the computational molecular sciences (bio- and macro-molecular simulation, quantum chemistry, and materials science) whose research requires a firm foundation in software engineering and programming. The School’s […]

MolSSI Workshop: Best Practices in Molecular Simulation

Organizers: Prof. Michael Shirts (University of Colorado Boulder) and Prof. David Mobley (University of California, Irvine) Location: NIST Gaithersburg MolSSI sponsored a workshop, August 24-25, 2017, focused around improving the way that molecular software is used, which can be equally important as  improving the software itself. Molecular simulations could have an even larger impact than they […]

MolSSI Workshop: Code and Data Interoperability

The MolSSI sponsored a workshop at Virginia Tech, June 5-7, 2017, to focus on software interoperability issues in molecular sciences codes.  The goals of the workshop were to engage community software developers to discuss interoperability issues within MM codes and QM codes and between MM and QM codes, to discuss previously identified use cases, to identify […]

MolSSI Workshop: Coding Solvation

The overwhelming majority of chemical processes happens in complex environments, such as liquid phases, biological systems or heterogeneous material matrices. Enzymatic reactions, the transport across a cell membrane, light harvesting in plants and solar cells, the uptake of pollutants by atmospheric aerosols are but a few examples of systems representing recognized societal challenges such as […]