Group Meetings
Updated August 28, 2025
Fall 2025
Subgroups Meeting Schedule
To be decided
Group Meeting Schedule
The group meetings are on Fridays from 2:00 pm to 3:00 pm in Chem 262.
Journal Club Rotation:
Aloka, Pradip, Shikshya, Sara, Kabita, Jaya, Dipesh, Oriana, Logan, Omar
-
December 12, 2025
No group meeting – Finals week
No individual meetings -
December 5, 2025
No group meeting – Reading day
No individual meetings -
November 28, 2025
No group meeting – Thanksgiving Break
No individual meetings -
November 21, 2025
Journal Club – Kabita
Paper: TBD
Individual Meetings: Shikshya, Pradip, Jaya, Dipesh, Aloka -
November 14, 2025
Research Updates: Shikshya, Pradip, Jaya, Dipesh, Aloka
Individual Meetings: Logan, Oriana, Sara, Kabita -
November 7, 2025
Research Updates: Logan, Oriana, Sara, Kabita
Individual Meetings: Shikshya, Pradip, Jaya, Dipesh, Aloka -
October 31, 2025
Journal Club – Sara
Paper: TBD
Individual Meetings: Logan, Oriana, Sara, Kabita -
October 24, 2025
Journal Club – Shikshya
Individual Meetings: Shikshya, Pradip, Jaya, Dipesh, Aloka -
October 17, 2025
Journal Club – Pradip
Paper: TBD
Individual Meetings: Logan, Oriana, Sara, Kabita -
October 10, 2025
Journal Club – Aloka
Paper: TBD
Individual Meetings: Shikshya, Pradip, Jaya, Dipesh, Aloka -
October 3, 2025
Research Updates: Shikshya, Pradip, Jaya, Dipesh, Aloka
Individual Meetings: Logan, Oriana, Sara, Kabita -
September 26, 2025
Research Updates: Logan, Oriana, Sara, Kabita
Individual Meetings: Shikshya, Pradip, Jaya, Dipesh, Aloka -
September 19, 2025
Journal Club – Logan
Paper: Transferability of Data Sets between Machine-Learned Interatomic Potential Algorithms
Individual Meetings: Logan, Oriana, Sara, Kabita -
September 12, 2025
No group meeting
No individual meetings -
September 5, 2025
Journal Club – Oriana
Paper: DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in Trajectories
Individual Meetings: Shikshya, Pradip, Jaya, Dipesh, Aloka -
August 29, 2025
General Discussions and recap of ACS Fall Meeting
Individual Meetings: Logan, Oriana, Sara, Kabita
Summer 2025
Subgroups Meeting Schedule
The subgroup meetings are on Fridays from 9:00 am to 10:00 am in Chem 262:
- Molecular Crystals: May 30, June 13, June 27
- Biomolecules: June 6, June 20
Group Meeting Schedule
The group meetings are on Wednesday from 1:00 pm to 3:00 pm in Chem 262.
Journal Club Rotation:
Kriti, Aloka, Pradip, Shikshya, Sara, Kabita, Jaya, Dipesh, Oriana, Logan, Omar
-
August 20, 2025
No group meeting – ACS Fall Meeting in Washington DC -
August 13, 2025
Practice talks for the ACS Fall Meeting in Washington DC – Online via Zoom -
August 6, 2025
Practice talks for the ACS Fall Meeting in Washington DC – Online via Zoom -
July 30, 2025
No group meeting – OV away -
July 23, 2025
General discussions and discussion about presentations/posters for the ACS Fall Meeting in Washington DC -
July 16, 2025
Discussions about Metadynamics, its theory and practical applications -
July 9, 2025
General discussions -
July 2, 2025
Journal Club – Omar
Paper: Mind the Gap: An Embedding Guide to Safely Travel in Sequence Space -
June 25, 2025
Research updates (everyone) -
June 18, 2025
Journal Club – Dipesh
Paper: Prebound State Discovered in the Unbinding Pathway of Fluorinated Variants of the Trypsin-BPTI Complex Using Random Acceleration Molecular Dynamics Simulations -
June 11, 2025
Journal Club – Jaya
Paper: SHINE: Deterministic Many-to-Many Clustering of Molecular Pathways -
June 4, 2025
Journal Club – Kabita
Paper: The importance of intramolecular hydrogen bonds on the translocation of the small drug piracetam through a lipid bilayer -
May 28, 2025
Journal Club – Sara
Paper: Locating Transition States for Biomolecular Dynamics via Invertible Dimensionality Reduction -
May 21, 2025
Research updates (everyone) – starts at 12 pm
Spring 2025
Subgroups Meeting Schedule
The subgroup meetings are on Wednesdays from 2:00 pm to 3:00 pm in Chem 262:
- Molecular Crystals: February 5, March 5, April 2, April 16, April 30 (tentative)
- Biomolecules: February 19, March 19, April 9, April 23,
Group Meeting Schedule
The group meetings are on Fridays from 1:00 pm to 3:00 pm in Chem 262.
Journal Club Rotation:
Kriti, Aloka, Pradip, Shikshya, Sara, Kabita, Jaya, Dipesh, Oriana, Logan, Omar
-
May 9, 2025
Journal Club – Kriti
Paper: Enhanced Sampling of Crystal Nucleation with Graph Representation Learnt Variables -
May 2, 2025
No group meeting – Reading Day -
April 25, 2025
Practice talks for the ACS DFW Meeting in Miniature (MiM) -
April 18, 2025 No group meeting – Third-Year Talks
-
April 11, 2025
Journal Club – Pradip
Paper: Crystal Polymorph Search in the NPT Ensemble via a Deposition/Sublimation Alchemical Path -
April 4, 2025
Journal Club – Aloka
Paper: Comprehensive Evaluation of Fourteen Docking Programs on Protein-Peptide Complexes -
March 28, 2025
Journal Club – Shikshya
Paper: Linker-Determined Folding and Hydrophobic Interactions Explain a Major Difference in PROTAC Cell Permeability -
March 21, 2025
Research updates (everyone) -
March 14, 2025
No group meeting – Spring Break -
March 7, 2025
Journal Club – Omar
Paper: Faster Sampling in Molecular Dynamics Simulations with TIP3P‐F Water -
February 28, 2025
No group meeting – Texas Computational Chemistry Symposium at TWU -
February 21, 2025
Practice talks for the Texas Computational Chemistry Symposium -
February 14, 2025
Practice talks for the Texas Computational Chemistry Symposium -
February 7, 2025
Journal Club – Logan
Paper: How to train a neural network potential -
January 31, 2025
Research updates (everyone) -
January 24, 2025
No group meeting -
January 17, 2025
General discussions
Fall 2024
The group meetings were on Fridays from 1:00 pm to 2:30 pm in Chem 262.
Journal Club rotation: Kriti, Aloka, Pradip, Shikshya, Sara, Kabita, Jaya, Dipesh, Oriana, Logan, Omar
Group Meeting Schedule
-
December 6, 2024
Research updates (everyone) -
November 29, 2024
No Group Meeting – Thanksgiving Week -
November 22, 2024
Journal Club – Oriana
Paper: Understanding Ring Puckering in Small Molecules and Cyclic Peptides -
November 15, 2024
No Group Meeting – OV away -
November 8, 2024
Journal Club – Dipesh
Paper: Computational screening of the effects of mutations on protein-protein off-rates and dissociation mechanisms by τRAMD -
November 1, 2024
No Group Meeting – OV away -
October 25, 2024
Journal Club – Jaya
Paper: Quantifying Protein-Protein Interactions in Molecular Simulations -
October 18, 2024
Research updates (everyone) -
October 11, 2024
Journal Club – Shikshya
Paper: Enhanced Sampling of Biomolecular Slow Conformational Transitions Using Adaptive Sampling and Machine Learning -
October 4, 2024
No Group Meeting – UNT Research Day -
September 27, 2024
No Group Meeting -
September 20, 2024
Seminar (virtual)
Helgi I. Ingólfsson, Lawrence Livermore National Laboratory
Machine Learning-Driven Multiscale Simulations for Mapping Protein Conformational Transitions, showcased for RAS-RAF Activation -
September 13, 2024
Seminar (in person)
Guru Khalsa, UNT Department of Physics
Ultrafast symmetry control in crystalline materials with light -
September 6, 2024
Journal Club – Pradip
Paper: Machine Learning Nucleation Collective Variables with Graph Neural Networks -
August 30, 2024
General discussions -
August 23, 2024
Journal Club – Aloka
Paper: Calculating Protein-Ligand Residence Times through State Predictive Information Bottleneck Based Enhanced Sampling