The Molecular Sciences Software Institute

09/06/2023

🌟 Today, we're excited to introduce you to partner of the PHYMOL project: The Molecular Sciences Software Institute! MolSSI is the epicenter of collaboration, education, and innovation in the realm of computational molecular science. 🌐🔬

As a global hub, MolSSI brings together scientists from diverse fields, including biomolecular simulation, quantum chemistry, and materials science. Their mission is to bridge the gap between theoretical innovations and practical realizations. They empower the computational molecular science community to harness its collective capabilities, accelerating progress and innovation. 🚀💡

MolSSI specializes in software training for computational molecular sciences. Their wealth of experience encompasses software schools, workshops, and mentorship programs for graduate students and postdoctoral trainees. 💻👩‍🔬

Moreover, MolSSI runs a unique Software Fellows program, where graduate students and postdocs receive invaluable mentorship from Molecular Software Scientists, propelling their software endeavors to new heights. 🌟🎓

Our partnership with MolSSI in the PHYMOL project is bound to yield groundbreaking results as we merge expertise in molecular modeling, intermolecular interactions, and computational excellence. Stay tuned for exciting updates and collaborations! 🤝✨

09/01/2022

Join and for a two-days hands-on Fundamentals of Data-Parallel C++ and SYCL virtual workshop on September 29 and 30 at 11:00-16:00 EST. Register now at https://molssi.typeform.com/to/mO4Gly5T
Limited seats available and will be filled quickly.
https://molssi.org/molssi-fundamental-of-data-parallel-c-and-sycl/

05/24/2022

The MolSSI has a new and significantly enhanced website featuring easier navigation, dedicated software project pages, and more (and it’s pretty!). Contact us at [email protected] with feedback, job postings, and questions!
https://molssi.org/

05/02/2022

The next ACS Division of Physical Chemistry (PHYS) monthly webinar in scheduled for May 27. Andrei Tokmakoff from U Chicago will describe "The Mysteries of Site-specific Binding Dynamics by Proteins." Registration required!

Prof. Andrei Tokmakoff University of Chicago Register in advance for Zoom Link: https://zoom.us/webinar/register/WN_mmF8w-1tRuq26iGS0n4toQ YouTube live: Click here

04/21/2022

We continue to showcase talks from MolSSI’s recent workshop on HPC on Computational Chemistry & Materials Science. Today we feature Ed Valeev (VT) who discussed "Template Task Graph: High-Level Composition and Ex*****on of Static and Dynamic Task Graphs."

04/20/2022

Current MolSSI Software Fellow Chenru Duan has co-authored a new pub in Chem. Sci.: “Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost.”👀

Appropriately identifying and treating molecules and materials with significant multi-reference (MR) character is crucial for achieving high data fidelity in virtual high-throughput screening (VHTS). Despite development of numerous MR diagnostics, the extent to which a single value of such a diagnos...

04/19/2022

MolSSI Software Scientist Jessica Nash and Associate Paul Craig describe a programming workshop designed to introduce life scientists to the power of solving problems with Python. Read more in the newsletter!

Jessica Nash and Paul Craig describe a programming workshop designed to introduce life scientists to the power of solving problems with Python.

04/13/2022

MolSSI Software Scientist, Susi Lehtola , is co-author (with Antti Karttunen) of “Free and Open Source Software for Computational Chemistry Education,” recently published in WIREs Computational Molecular Science. Check it out!

We show that quantum chemical calculations can be routinely performed with free and open source software (FOSS) on commodity hardware, enabling the bring your own device (BYOD) paradigm for computati...

04/06/2022

The recipients of the JPC and PHYS Division Lectureship Awards for 2022 have been announced! Jonas Elm, Aarhus Univ. (JPC-A); Krupa Ramasesha, Sandia National Labs (JPC-B); and Joel Yuen-Zhou, UCLA (JPC-C). The MolSSI extends congratulations to each!

The Journal of Physical Chemistry and PHYS Division Lectureship Awards honor the contributions of investigators who have made major impacts on the field of physical chemistry in the research areas associated with each section of the journal.

03/30/2022

We are highlighting talks/tutorials from MolSSI’s recent workshop on HPC on Computational Chemistry & Materials Science. Today we feature Paul Kent from ORNL, discussing “Readying Quantum Monte Carlo for Exascale: The Importance of Software Architecture.”

03/29/2022

Our project "Machine Learning & High-performance Computing Research & Education at MolSSI" has won the Academic Hardware Grant Program Award! We thank and for their support and look forward to better serving the molecular sciences community.

03/18/2022

REMINDER: The deadline to apply for a year-long MolSSI Software Fellowship is April 1 – just two weeks away. MSFs will receive specialized training in state-of-the-art software design principles & tools, and engage in outreach & educational opportunities!
https://molssi.org/2022/02/14/2022-23-software-fellowship/